Supplementary Material for: Characterization of OCS-HCCCCH and N2O-HCCCCH Dimers: Theory and Experiment A.J. Barclay, A. Pietropolli Charmet, K.H. Michaelian, and N. Moazzen-Ahmadi Table S-1. OCS-HCCCCH geometries in Cartesian coordinates (in angstrom) *********************************************************************************** H2C4-OCS (planar) at B2PLYP-D3/maug-cc-pVTZ level of theory CP-corrected) S 1.264664 1.392630 0.000000 C 1.837121 -0.067156 0.000000 O 2.260541 -1.148857 0.000000 C -0.899375 -2.058481 0.000000 H -0.307498 -2.938616 0.000000 C -1.564951 -1.047910 0.000000 C -2.313124 0.094021 0.000000 C -2.973842 1.107775 0.000000 H -3.555051 1.994991 0.000000 ----------------------------------------------------------------------------------- H2C4-OCS (reversed-planar) at B2PLYP-D3/maug-cc-pVTZ level of theory CP-corrected) O 0.999442 1.082053 0.106381 C 1.704253 0.160473 0.093933 S 2.665295 -1.079973 0.077565 C -0.932869 -2.076210 -0.072557 H -0.368424 -2.973846 -0.087156 C -1.577279 -1.051772 -0.055902 C -2.301321 0.105026 -0.036974 C -2.941719 1.131423 -0.020121 H -3.499804 2.033219 -0.005165 ----------------------------------------------------------------------------------- H2C4-OCS (T-shaped) at B2PLYP-D3/maug-cc-pVTZ level of theory CP-corrected) C -2.324979 -1.840024 0.000000 H -2.243101 -2.897673 -0.000000 C -2.421425 -0.633621 -0.000001 C -2.514912 0.727889 -0.000000 C -2.588562 1.935665 0.000000 H -2.652977 2.994470 0.000000 S 1.038851 -0.278685 0.000000 C 2.565475 0.080732 -0.000000 O 3.696988 0.347916 0.000000 ----------------------------------------------------------------------------------- H2C4-OCS (cross-shaped) at B2PLYP-D3/maug-cc-pVTZ level of theory CP-corrected) C -1.833629 -1.892290 -0.135188 H -1.825333 -2.952947 -0.132897 C -1.844880 -0.682329 -0.137035 C -1.844888 0.682344 -0.136969 C -1.833648 1.892305 -0.135004 H -1.825361 2.952962 -0.132613 S 1.910118 0.000076 -0.874121 C 1.431801 -0.000048 0.618762 O 1.080034 -0.000140 1.725505 ----------------------------------------------------------------------------------- Table S-2. N2O-HCCCCH geometries in Cartesian coordinates (in angstrom) *********************************************************************************** H2C4-N2O (planar) at B2PLYP-D3/maug-cc-pVTZ level of theory CP-corrected) C 0.403312 -1.860301 0.000000 H -0.296466 -2.657501 0.000000 C 1.196721 -0.946051 0.000000 C 2.090463 0.085768 0.000000 C 2.879138 1.003244 0.000000 H 3.568730 1.809157 0.000000 O -2.482482 -0.442453 -0.000000 N -1.828447 0.547408 0.000000 N -1.201344 1.490720 0.000000 ----------------------------------------------------------------------------------- H2C4-N2O (reversed planar) at B2PLYP-D3/maug-cc-pVTZ level of theory CP-corrected) C -0.432157 1.900163 -0.000016 H 0.238897 2.721795 -0.000025 C -1.195677 0.960783 -0.000006 C -2.060658 -0.095397 0.000005 C -2.827051 -1.031518 0.000016 H -3.496873 -1.853918 0.000025 O 1.186665 -1.387203 -0.000026 N 1.894577 -0.438031 0.000002 N 2.567971 0.474105 0.000029 ----------------------------------------------------------------------------------- H2C4-N2O (cross-shaped) at B2PLYP-D3/maug-cc-pVTZ level of theory CP-corrected) C -1.486134 -1.892343 0.004599 H -1.479528 -2.953081 0.004918 C -1.498830 -0.682390 0.003501 C -1.498792 0.682437 0.003517 C -1.486019 1.892390 0.004641 H -1.479347 2.953128 0.004991 O 1.742998 0.000014 -1.119646 N 1.764414 -0.000029 0.065539 N 1.783236 -0.000074 1.198705 ----------------------------------------------------------------------------------- Table S-3. Observed and calculated transitions for OCS-HCCCCH in the region of the nu1 fundamental band of OCS (units of 1/cm). ******************************************************************************* J' Ka' Kc' J" Ka" Kc" Observed Calculated Obs-Calc Weight ******************************************************************************* 9 5 5 10 6 4 2054.78574 2054.78454 0.00119 0.25 9 5 4 10 6 5 2054.78574 2054.78566 0.00007 0.25 7 6 1 8 7 2 2054.80586 2054.80560 0.00025 0.25 7 6 2 8 7 1 2054.80586 2054.80560 0.00025 0.25 9 4 6 10 5 5 2054.90163 2054.90135 0.00027 0.25 7 5 3 8 6 2 2054.92716 2054.92732 -0.00015 0.25 7 5 2 8 6 3 2054.92716 2054.92740 -0.00023 0.25 8 4 4 9 5 5 2054.98389 2054.98370 0.00018 1.00 6 5 2 7 6 1 2054.99872 2054.99886 -0.00014 0.25 6 5 1 7 6 2 2054.99872 2054.99887 -0.00015 0.25 6 5 1 7 6 2 2054.99872 2054.99887 -0.00015 0.25 6 5 2 7 6 1 2054.99872 2054.99886 -0.00014 0.25 7 4 4 8 5 3 2055.04882 2055.04872 0.00010 1.00 7 4 3 8 5 4 2055.05140 2055.05131 0.00009 1.00 5 5 1 6 6 0 2055.07068 2055.07044 0.00023 0.25 5 5 0 6 6 1 2055.07068 2055.07044 0.00023 0.25 6 4 2 7 5 3 2055.12095 2055.12124 -0.00028 0.25 6 4 3 7 5 2 2055.12095 2055.12052 0.00042 0.25 8 3 5 9 4 6 2055.14721 2055.14712 0.00008 1.00 7 3 5 8 4 4 2055.15611 2055.15621 -0.00009 1.00 5 4 1 6 5 2 2055.19192 2055.19223 -0.00031 0.25 5 4 2 6 5 1 2055.19192 2055.19209 -0.00017 0.25 7 3 4 8 4 5 2055.19521 2055.19534 -0.00013 1.00 6 3 4 7 4 3 2055.23641 2055.23653 -0.00011 1.00 6 3 3 7 4 4 2055.25275 2055.25291 -0.00015 1.00 4 4 0 5 5 1 2055.26320 2055.26362 -0.00042 0.25 4 4 1 5 5 0 2055.26320 2055.26361 -0.00040 0.25 6 2 5 7 3 4 2055.29749 2055.29772 -0.00022 1.00 5 3 3 6 4 2 2055.31161 2055.31191 -0.00029 1.00 5 3 2 6 4 3 2055.31750 2055.31748 0.00001 1.00 8 2 6 9 3 7 2055.36010 2055.36014 -0.00003 1.00 11 3 9 12 4 8 2055.36796 2055.36715 0.00080 1.00 5 1 5 6 2 4 2055.37112 2055.37133 -0.00020 1.00 11 3 8 12 2 11 2055.37506 2055.37462 0.00043 1.00 7 2 5 8 3 6 2055.39129 2055.39159 -0.00029 1.00 5 2 4 6 3 3 2055.40216 2055.40241 -0.00025 1.00 11 0 11 12 1 12 2055.43818 2055.43790 0.00027 0.25 11 1 11 12 0 12 2055.43818 2055.43814 0.00003 0.25 10 2 9 11 3 8 2055.44544 2055.44539 0.00004 1.00 3 3 0 4 4 1 2055.45660 2055.45688 -0.00028 0.25 3 3 1 4 4 0 2055.45660 2055.45668 -0.00008 0.25 5 2 3 6 3 4 2055.47156 2055.47185 -0.00029 1.00 9 1 8 10 2 9 2055.48121 2055.48133 -0.00011 1.00 4 2 3 5 3 2 2055.49264 2055.49289 -0.00025 1.00 10 1 10 11 0 11 2055.49706 2055.49710 -0.00004 0.25 10 0 10 11 1 11 2055.49706 2055.49658 0.00048 0.25 9 2 8 10 1 9 2055.51063 2055.51052 0.00011 1.00 4 2 2 5 3 3 2055.52359 2055.52391 -0.00031 1.00 8 1 7 9 2 8 2055.52909 2055.52920 -0.00010 1.00 8 2 7 9 1 8 2055.57994 2055.57996 -0.00002 1.00 3 2 1 4 3 2 2055.58407 2055.58425 -0.00017 1.00 8 1 8 9 0 9 2055.61533 2055.61541 -0.00007 1.00 8 1 8 9 0 9 2055.61541 2055.61541 0.00000 1.00 3 1 3 4 2 2 2055.63864 2055.63860 0.00004 1.00 2 2 1 3 3 0 2055.64887 2055.64891 -0.00003 1.00 7 2 6 8 1 7 2055.65504 2055.65542 -0.00037 1.00 7 0 7 8 1 8 2055.67033 2055.67035 -0.00002 1.00 7 1 7 8 0 8 2055.67517 2055.67520 -0.00003 1.00 10 2 9 10 3 8 2055.70243 2055.70254 -0.00011 1.00 10 3 8 10 4 7 2055.70452 2055.70451 0.00000 1.00 9 3 7 9 4 6 2055.72130 2055.72148 -0.00017 1.00 6 0 6 7 1 7 2055.72639 2055.72645 -0.00006 1.00 7 3 4 7 4 3 2055.76826 2055.76864 -0.00038 1.00 8 0 8 8 1 7 2055.77681 2055.77681 -0.00000 1.00 5 0 5 6 1 6 2055.78047 2055.78064 -0.00017 1.00 10 1 9 10 2 8 2055.78362 2055.78354 0.00008 1.00 2 1 1 3 2 2 2055.79137 2055.79139 -0.00002 1.00 5 1 5 6 0 6 2055.79864 2055.79879 -0.00014 1.00 7 2 6 7 3 5 2055.80888 2055.80889 -0.00000 1.00 5 2 4 6 1 5 2055.82692 2055.82657 0.00035 1.00 1 1 0 2 2 1 2055.84992 2055.84955 0.00036 1.00 4 1 4 5 0 5 2055.86473 2055.86454 0.00018 1.00 4 2 2 4 3 1 2055.88015 2055.87996 0.00019 1.00 5 2 3 5 3 2 2055.89600 2055.89603 -0.00003 1.00 2 0 2 3 1 3 2055.93210 2055.93187 0.00023 1.00 3 1 3 3 2 2 2055.94540 2055.94520 0.00019 1.00 7 1 6 7 2 5 2055.96164 2055.96176 -0.00011 1.00 5 0 5 5 1 4 2055.97204 2055.97218 -0.00014 1.00 1 0 1 2 1 2 2055.98462 2055.98455 0.00007 1.00 6 1 5 6 2 4 2055.99379 2055.99393 -0.00014 1.00 2 1 1 2 2 0 2056.00104 2056.00097 0.00006 1.00 2 1 2 3 0 3 2056.00820 2056.00808 0.00012 1.00 4 1 3 4 2 2 2056.01557 2056.01574 -0.00017 1.00 4 0 4 4 1 3 2056.02294 2056.02297 -0.00003 1.00 0 0 0 1 1 1 2056.04269 2056.04261 0.00008 1.00 3 0 3 3 1 2 2056.06072 2056.06081 -0.00009 1.00 1 0 1 1 1 0 2056.10038 2056.10049 -0.00011 1.00 1 1 0 1 0 1 2056.23532 2056.23551 -0.00019 1.00 2 1 1 2 0 2 2056.24956 2056.24975 -0.00019 1.00 3 1 2 3 0 3 2056.27402 2056.27431 -0.00029 1.00 1 1 1 0 0 0 2056.29430 2056.29350 0.00079 1.00 1 1 1 0 0 0 2056.29430 2056.29350 0.00079 1.00 1 1 1 0 0 0 2056.29430 2056.29350 0.00079 1.00 4 1 3 4 0 4 2056.31152 2056.31146 0.00005 1.00 4 2 2 4 1 3 2056.31873 2056.31866 0.00006 1.00 3 2 1 3 1 2 2056.32431 2056.32431 0.00000 1.00 3 0 3 2 1 2 2056.32748 2056.32735 0.00013 1.00 2 2 0 2 1 1 2056.33499 2056.33473 0.00026 1.00 6 2 4 6 1 5 2056.33845 2056.33845 -0.00000 1.00 2 1 2 1 0 1 2056.35146 2056.35131 0.00015 1.00 5 1 4 5 0 5 2056.36143 2056.36140 0.00003 1.00 7 2 5 7 1 6 2056.36954 2056.36939 0.00015 1.00 3 2 2 3 1 3 2056.39009 2056.39002 0.00007 1.00 8 3 5 8 2 6 2056.39469 2056.39451 0.00018 1.00 4 0 4 3 0 3 2056.43246 2056.43235 0.00010 1.00 5 3 2 5 2 3 2056.43745 2056.43758 -0.00012 1.00 5 2 4 5 1 5 2056.44988 2056.44984 0.00004 1.00 5 0 5 4 1 4 2056.46968 2056.46959 0.00009 1.00 5 1 5 4 0 4 2056.50167 2056.50172 -0.00005 1.00 6 1 5 5 2 4 2056.50626 2056.50648 -0.00021 1.00 7 3 5 7 2 6 2056.52256 2056.52255 0.00000 1.00 6 0 6 5 1 5 2056.53447 2056.53447 0.00000 1.00 8 4 4 8 3 5 2056.54053 2056.54061 -0.00007 1.00 8 4 4 8 3 5 2056.54053 2056.54061 -0.00007 1.00 8 4 4 8 3 5 2056.54053 2056.54061 -0.00007 1.00 3 2 2 2 1 1 2056.54412 2056.54405 0.00007 1.00 3 2 2 2 1 1 2056.54412 2056.54405 0.00007 1.00 3 2 2 2 1 1 2056.54412 2056.54405 0.00007 1.00 8 3 6 8 2 7 2056.54984 2056.54983 0.00000 1.00 8 3 6 8 2 7 2056.54984 2056.54983 0.00000 1.00 8 3 6 8 2 7 2056.54984 2056.54983 0.00000 1.00 6 1 6 5 0 5 2056.55276 2056.55260 0.00015 1.00 7 4 3 7 3 4 2056.56282 2056.56280 0.00002 1.00 8 2 6 7 3 5 2056.56882 056.569097 -0.00026 1.00 6 4 2 6 3 3 2056.57806 2056.57818 -0.00011 1.00 5 4 1 5 3 2 2056.58687 2056.58725 -0.00038 1.00 7 1 7 6 0 6 2056.60589 2056.60576 0.00012 1.00 9 2 8 9 1 9 2056.63641 2056.63631 0.00009 1.00 5 2 4 4 1 3 2056.64049 2056.64040 0.00008 1.00 8 0 8 7 1 7 2056.65586 2056.65583 0.00002 1.00 8 1 8 7 0 7 2056.66063 2056.66067 -0.00004 1.00 6 2 5 5 1 4 2056.68088 2056.68096 -0.00008 1.00 3 3 1 2 2 0 2056.68476 2056.68458 0.00017 1.00 3 3 1 2 2 0 2056.68476 2056.68458 0.00017 1.00 3 3 0 2 2 1 2056.68655 2056.68667 -0.00012 1.00 3 3 0 2 2 1 2056.68655 2056.68667 -0.00012 1.00 4 2 2 3 1 3 2056.69637 2056.69623 0.00013 1.00 8 5 3 8 4 4 2056.70012 2056.70008 0.00003 1.00 9 0 9 8 1 8 2056.71423 2056.71428 -0.00005 1.00 9 1 9 8 0 8 2056.71641 2056.71665 -0.00023 1.00 7 2 6 6 1 5 2056.71895 2056.71918 -0.00023 1.00 8 2 7 7 1 6 2056.75793 2056.75804 -0.00010 1.00 4 3 1 3 2 2 2056.76120 2056.76120 -0.00000 1.00 10 0 10 9 1 9 2056.77257 2056.77205 0.00052 0.25 10 1 10 9 0 9 2056.77257 2056.77317 -0.00060 0.25 9 2 8 8 1 7 2056.80010 2056.80009 0.00000 1.00 5 3 3 4 2 2 2056.81014 2056.81019 -0.00005 1.00 10 1 9 9 2 8 2056.81691 2056.81725 -0.00034 1.00 11 1 11 10 0 10 2056.82965 2056.82996 -0.00030 0.25 11 0 11 10 1 10 2056.82965 2056.82943 0.00021 0.25 10 2 9 9 1 8 2056.84647 2056.84642 0.00004 1.00 6 3 4 5 2 3 2056.86120 2056.86123 -0.00003 1.00 12 1 12 11 0 11 2056.88645 2056.88682 -0.00037 0.25 12 0 12 11 1 11 2056.88645 2056.88658 -0.00013 0.25 11 2 10 10 1 9 2056.89657 2056.89662 -0.00004 1.00 7 3 5 6 2 4 2056.90371 2056.90373 -0.00002 1.00 6 3 3 5 2 4 2056.93080 2056.93073 0.00007 1.00 8 3 6 7 2 5 2056.93892 2056.93894 -0.00002 1.00 12 3 9 11 2 10 2056.94087 2056.94120 -0.00033 1.00 9 3 7 8 2 6 2056.96887 2056.96887 -0.00000 1.00 10 3 8 9 2 7 2056.99650 2056.99621 0.00029 1.00 14 0 14 13 1 13 2057.00025 2057.00048 -0.00022 0.25 14 1 14 13 0 13 2057.00025 2057.00053 -0.00027 0.25 13 2 12 12 3 9 2057.00415 2057.00426 -0.00011 1.00 6 4 3 5 3 2 2057.01575 2057.01584 -0.00008 1.00 6 4 2 5 3 3 2057.02139 2057.02142 -0.00003 1.00 11 3 9 10 2 8 2057.02495 2057.02417 0.00077 1.00 5 5 0 4 4 1 2057.07104 2057.07097 0.00006 0.25 5 5 1 4 4 0 2057.07104 2057.07096 0.00008 0.25 7 4 4 6 3 3 2057.07910 2057.07921 -0.00010 1.00 7 4 3 6 3 4 2057.09541 2057.09562 -0.00020 1.00 16 2 14 15 1 15 2057.11431 2057.11399 0.00031 0.25 16 1 16 15 2 13 2057.11431 2057.11400 0.00030 0.25 8 4 5 7 3 4 2057.13517 2057.13538 -0.00020 1.00 6 5 2 5 4 1 2057.14135 2057.14136 -0.00000 0.25 6 5 1 5 4 2 2057.14135 2057.14150 -0.00015 0.25 8 3 5 7 2 6 2057.15555 2057.15565 -0.00010 1.00 9 4 6 8 3 5 2057.18222 2057.18201 0.00021 0.25 7 5 2 6 4 3 2057.21133 2057.21189 -0.00056 0.25 7 5 3 6 4 2 2057.21133 2057.21118 0.00015 0.25 6 6 0 5 5 1 2057.26372 2057.26347 0.00025 0.25 6 6 1 5 5 0 2057.26372 2057.26346 0.00025 0.25 8 5 4 7 4 3 2057.27946 2057.27974 -0.00027 1.00 8 5 3 7 4 4 2057.28250 2057.28233 0.00016 1.00 7 6 2 6 5 1 2057.33372 2057.33386 -0.00014 0.25 7 6 1 6 5 2 2057.33372 2057.33388 -0.00015 0.25 9 5 5 8 4 4 2057.34601 2057.34578 0.00023 0.25 9 5 4 8 4 5 2057.35372 2057.35342 0.00029 0.25 8 6 2 7 5 3 2057.40446 2057.40406 0.00039 0.25 8 6 3 7 5 2 2057.40446 2057.40399 0.00047 0.25 13 6 8 12 5 7 2057.73328 2057.73461 -0.00133 0.00 10 7 3 11 8 4 2054.46520 2054.46885 -0.00365 0.00 10 7 4 11 8 3 2054.46520 2054.46884 -0.00364 0.00 11 7 4 12 8 5 2054.39494 2054.39724 -0.00230 0.00 11 7 5 12 8 4 2054.39494 2054.39722 -0.00228 0.00 12 7 5 13 8 6 2054.32388 2054.32583 -0.00195 0.00 12 7 6 13 8 5 2054.32388 2054.32578 -0.00190 0.00 12 7 5 11 6 6 2057.80230 2057.80476 -0.00245 0.00 12 7 6 11 6 5 2057.80230 2057.80429 -0.00199 0.00 13 7 6 14 8 7 2054.25311 2054.25477 -0.00166 0.00 13 7 7 14 8 6 2054.25311 2054.25459 -0.00148 0.00 9 8 1 8 7 2 2057.71409 2057.71834 -0.00424 0.00 9 8 2 8 7 1 2057.71409 2057.71834 -0.00424 0.00 9 8 1 10 9 2 2054.41467 2054.41912 -0.00445 0.00 9 8 2 10 9 1 2054.41467 2054.41912 -0.00445 0.00 10 8 2 9 7 3 2057.78517 2057.78840 -0.00323 0.00 10 8 3 9 7 2 2057.78517 2057.78840 -0.00323 0.00 10 8 2 11 9 3 2054.34389 2054.34725 -0.00336 0.00 10 8 3 11 9 2 2054.34389 2054.34725 -0.00336 0.00 11 8 3 10 7 4 2057.85517 2057.85823 -0.00305 0.00 11 8 4 10 7 3 2057.85517 2057.85823 -0.00305 0.00 11 8 3 12 9 4 2054.27241 2054.27539 -0.00298 0.00 11 8 4 12 9 3 2054.27241 2054.27539 -0.00298 0.00 12 8 4 11 7 5 2057.92511 2057.92777 -0.00265 0.00 12 8 5 11 7 4 2057.92511 2057.92776 -0.00264 0.00 12 8 4 13 9 5 2054.20064 2054.20360 -0.00296 0.00 12 8 5 13 9 4 2054.20064 2054.20359 -0.00295 0.00 13 8 5 12 7 6 2057.99424 2057.99694 -0.00270 0.00 13 8 6 12 7 5 2057.99424 2057.99689 -0.00264 0.00 9 9 0 8 8 1 2057.83664 2057.84024 -0.00359 0.00 9 9 1 8 8 0 2057.83664 2057.84024 -0.00359 0.00 9 9 0 10 10 1 2054.29437 2054.29783 -0.00346 0.00 9 9 1 10 10 0 2054.29437 2054.29783 -0.00346 0.00 10 9 1 9 8 2 2057.90713 2057.91037 -0.00323 0.00 10 9 2 9 8 1 2057.90713 2057.91037 -0.00323 0.00 10 9 1 11 10 2 2054.22240 2054.22592 -0.00352 0.00 10 9 2 11 10 1 2054.22240 2054.22592 -0.00352 0.00 11 9 2 10 8 3 2057.97724 2057.98034 -0.00310 0.00 11 9 3 10 8 2 2057.97724 2057.98034 -0.00310 0.00 13 9 4 14 10 5 2054.00690 2054.01007 -0.00317 0.00 13 9 5 14 10 4 2054.00690 2054.01007 -0.00317 0.00 11 10 1 10 9 2 2058.09945 2058.10225 -0.00279 0.00 11 10 2 10 9 1 2058.09945 2058.10225 -0.00279 0.00 11 10 1 12 11 2 2054.03009 2054.03277 -0.00268 0.00 11 10 2 12 11 1 2054.03009 2054.03277 -0.00268 0.00 12 10 2 11 9 3 2058.16962 2058.17213 -0.00250 0.00 12 10 3 11 9 2 2058.16962 2058.17213 -0.00250 0.00 13 10 3 12 9 4 2058.23988 2058.24184 -0.00196 0.00 13 10 4 12 9 3 2058.23988 2058.24184 -0.00196 0.00 14 10 4 13 9 5 2058.30437 2058.31134 -0.00697 0.00 14 10 5 13 9 4 2058.30437 2058.31134 -0.00697 0.00 11 11 0 10 10 1 2058.22057 2058.22406 -0.00348 0.00 11 11 1 10 10 0 2058.22057 2058.22406 -0.00348 0.00 12 11 1 11 10 2 2058.29059 2058.29397 -0.00337 0.00 12 11 2 11 10 1 2058.29059 2058.29397 -0.00337 0.00 ******************************************************************************* Table S-4. Observed and calculated transitions for OCS-DCCCCD in the region of the nu1 fundamental band of OCS (units of 1/cm). ******************************************************************************* J' Ka' Kc' J" Ka" Kc" Observed Calculated Obs-Calc Weight ******************************************************************************* 11 5 6 12 6 7 2054.55716 2054.55717 -0.00001 1.00 9 6 3 10 7 4 2054.57229 2054.57229 -0.00000 0.25 9 6 4 10 7 3 2054.57229 2054.57224 0.00005 0.25 7 7 0 8 8 1 2054.59903 2054.59874 0.00028 0.25 7 7 1 8 8 0 2054.59903 2054.59874 0.00028 0.25 10 5 6 11 6 5 2054.61494 2054.61503 -0.00009 1.00 8 6 2 9 7 3 2054.64101 2054.64100 0.00001 0.25 8 6 3 9 7 2 2054.64101 2054.64099 0.00002 0.25 7 6 1 8 7 2 2054.70992 2054.70987 0.00004 0.25 7 6 2 8 7 1 2054.70992 2054.70987 0.00005 0.25 8 5 3 9 6 4 2054.75274 2054.75293 -0.00018 0.25 8 5 4 9 6 3 2054.75274 2054.75247 0.00027 0.25 10 4 6 11 5 7 2054.76227 2054.76242 -0.00014 1.00 6 6 0 7 7 1 2054.77895 2054.77881 0.00013 0.25 6 6 1 7 7 0 2054.77895 2054.77881 0.00013 0.25 7 5 2 8 6 3 2054.82113 2054.82124 -0.00011 0.25 7 5 3 8 6 2 2054.82113 2054.82114 -0.00000 0.25 9 4 6 10 5 5 2054.78812 2054.78808 0.00004 1.00 6 5 1 7 6 2 2054.89003 2054.88996 0.00007 0.25 6 5 2 7 6 1 2054.89003 2054.88994 0.00009 0.25 7 4 4 8 5 3 2054.93185 2054.93173 0.00012 1.00 5 5 0 6 6 1 2054.95901 2054.95883 0.00018 0.25 5 5 1 6 6 0 2054.95901 2054.95883 0.00018 0.25 5 4 1 6 5 2 2055.07020 2055.07010 0.00009 0.25 5 4 2 6 5 1 2055.07020 2055.06992 0.00027 0.25 12 4 8 13 3 11 2055.09382 2055.09400 -0.00018 1.00 6 3 3 7 4 4 2055.12487 2055.12454 0.00032 1.00 4 4 0 5 5 1 2055.13889 2055.13882 0.00006 0.25 4 4 1 5 5 0 2055.13889 2055.13880 0.00009 0.25 5 3 3 6 4 2 2055.17885 2055.17868 0.00016 0.25 5 3 2 6 4 3 2055.18534 2055.18533 0.00000 0.25 9 2 7 10 3 8 2055.19955 2055.19957 -0.00002 1.00 10 1 9 11 2 10 2055.28005 2055.27936 0.00068 1.00 11 0 11 12 1 12 2055.28591 2055.28556 0.00034 0.25 11 1 11 12 0 12 2055.28591 2055.28570 0.00020 0.25 3 3 0 4 4 1 2055.31860 2055.31887 -0.00027 0.25 3 3 1 4 4 0 2055.31860 2055.31863 -0.00003 0.25 10 0 10 11 1 11 2055.34159 2055.34140 0.00018 0.25 10 1 10 11 0 11 2055.34159 2055.34173 -0.00014 0.25 4 2 3 5 3 2 2055.34514 2055.34527 -0.00013 1.00 9 0 9 10 1 10 2055.39754 2055.39709 0.00044 0.25 9 1 9 10 0 10 2055.39754 2055.39782 -0.00028 0.25 8 2 7 9 1 8 2055.41435 2055.41467 -0.00032 1.00 3 2 2 4 3 1 2055.42416 2055.42453 -0.00037 1.00 3 2 1 4 3 2 2055.43607 2055.43604 0.00002 1.00 6 1 5 7 2 6 2055.45954 2055.45964 -0.00010 1.00 7 0 7 8 1 8 2055.50741 2055.50738 0.00002 0.25 7 1 7 8 0 8 2055.51002 2055.51079 -0.00077 0.25 6 0 6 7 1 7 2055.56121 2055.56129 -0.00008 0.25 6 2 5 7 1 6 2055.56121 2055.56063 0.00057 0.25 1 1 0 1 0 1 2056.04460 2056.04444 0.00016 1.00 2 1 1 2 0 2 2056.05888 2056.05888 -0.00000 1.00 2 0 2 1 1 1 2056.06663 2056.06658 0.00004 1.00 1 1 1 0 0 0 2056.09997 2056.09997 -0.00000 1.00 4 1 3 5 2 4 2055.53668 2055.53666 0.00001 1.00 11 3 8 11 2 9 2055.53325 2055.53289 0.00035 1.00 6 1 6 7 0 7 2055.56817 2055.56836 -0.00019 1.00 9 3 7 9 4 6 2055.57106 2055.57128 -0.00022 1.00 4 2 2 4 1 3 2056.11979 2056.11961 0.00018 1.00 3 0 3 2 1 2 2056.13946 2056.13899 0.00046 1.00 2 2 0 2 1 1 2056.13315 2056.13312 0.00003 1.00 6 2 4 6 1 5 2056.14468 2056.14491 -0.00022 1.00 2 1 2 1 0 1 2056.15536 2056.15540 -0.00004 1.00 2 2 1 2 1 2 2056.16830 2056.16850 -0.00020 1.00 5 1 4 5 0 5 2056.17220 2056.17223 -0.00003 1.00 7 2 5 7 1 6 2056.17954 2056.17930 0.00024 1.00 8 3 5 8 2 6 2056.18999 2056.19003 -0.00003 1.00 7 3 4 7 2 5 2056.19231 2056.19265 -0.00034 1.00 5 3 2 5 4 1 2055.59985 2055.59995 -0.00010 1.00 5 0 5 6 1 6 2055.61391 2055.61357 0.00033 1.00 5 2 4 6 1 5 2055.64359 2055.64386 -0.00027 1.00 4 0 4 5 1 5 2055.66344 2055.66358 -0.00014 1.00 7 0 7 7 1 6 2055.66677 2055.66698 -0.00021 1.00 6 1 6 6 2 5 2055.67429 2055.67481 -0.00052 1.00 5 1 5 5 2 4 2055.71450 2055.71495 -0.00045 1.00 4 2 2 4 3 1 2055.72270 2055.72267 0.00002 1.00 5 2 3 5 3 2 2055.73871 2055.73906 -0.00035 1.00 4 1 4 4 2 3 2055.74874 2055.74885 -0.00011 1.00 5 0 5 5 1 4 2055.79150 2055.79111 0.00038 1.00 2 1 2 2 2 1 2055.79590 2055.79598 -0.00008 1.00 1 0 1 2 1 2 2055.80963 2055.80922 0.00040 1.00 6 1 5 6 2 4 2055.81790 2055.81758 0.00032 1.00 3 2 2 4 1 3 2055.82091 2055.82148 -0.00056 1.00 2 1 2 3 0 3 2055.82577 2055.82540 0.00037 1.00 2 1 1 2 2 0 2055.83157 2055.83132 0.00025 1.00 0 0 0 1 1 1 2055.86479 2055.86479 -0.00000 1.00 4 4 1 3 3 0 2056.64492 2056.64482 0.00009 0.25 4 4 0 3 3 1 2056.64492 2056.64506 -0.00014 0.25 7 4 3 6 3 4 2056.85729 2056.85681 0.00047 1.00 6 4 3 5 3 2 2056.77731 2056.77727 0.00003 1.00 9 6 3 8 5 4 2057.20685 2057.20707 -0.00022 0.25 9 6 4 8 5 3 2057.20685 2057.20661 0.00023 0.25 7 7 0 6 6 1 2057.18208 2057.18218 -0.00010 0.25 7 7 1 6 6 0 2057.18208 2057.18218 -0.00010 0.25 10 5 6 9 4 5 2057.14631 2057.14616 0.00014 0.25 10 4 6 9 3 7 2057.12740 2057.12777 -0.00037 0.25 9 5 4 8 4 5 2057.09857 2057.09859 -0.00002 1.00 7 6 1 6 5 2 2057.07136 2057.07142 -0.00006 0.25 7 6 2 6 5 1 2057.07136 2057.07140 -0.00004 0.25 10 8 2 9 7 3 2057.49658 2057.49662 -0.00004 0.25 10 8 3 9 7 2 2057.49658 2057.49662 -0.00004 0.25 9 8 1 8 7 2 2057.42877 2057.42883 -0.00006 0.25 9 8 2 8 7 1 2057.42877 2057.42883 -0.00006 0.25 10 7 3 9 6 4 2057.38581 2057.38574 0.00006 0.25 10 7 4 9 6 3 2057.38581 2057.38568 0.00012 0.25 8 8 0 7 7 1 2057.36076 2057.36088 -0.00012 0.25 8 8 1 7 7 0 2057.36076 2057.36088 -0.00012 0.25 11 6 5 10 5 6 2057.34179 2057.34220 -0.00041 1.00 9 7 2 8 6 3 2057.31803 2057.31811 -0.00008 0.25 9 7 3 8 6 2 2057.31803 2057.31810 -0.00007 0.25 13 5 9 12 2 10 2057.25971 2057.25985 -0.00014 1.00 11 5 7 10 4 6 2057.19538 2057.19515 0.00022 1.00 8 5 3 7 4 4 2057.02941 2057.02911 0.00029 1.00 14 4 11 13 1 12 2057.04275 2057.04245 0.00029 1.00 8 6 2 7 5 3 2057.13926 2057.13937 -0.00011 0.25 8 6 3 7 5 2 2057.13926 2057.13926 -0.00000 0.25 11 4 8 10 3 7 2056.98823 2056.98815 0.00007 1.00 6 6 0 5 5 1 2057.00303 2057.00327 -0.00024 0.25 6 6 1 5 5 0 2057.00303 2057.00327 -0.00024 0.25 7 5 3 6 4 2 2056.96040 2056.95975 0.00064 0.25 7 5 2 6 4 3 2056.96040 2056.96068 -0.00028 0.25 8 4 4 7 3 5 2056.93556 2056.93548 0.00007 0.25 8 3 5 7 2 6 2056.93556 2056.93502 0.00053 0.25 9 4 6 8 3 5 2056.93181 2056.93174 0.00006 1.00 6 5 2 5 4 1 2056.89257 2056.89228 0.00028 0.25 6 5 1 5 4 2 2056.89257 2056.89247 0.00009 0.25 8 4 5 7 3 4 2056.88966 2056.88950 0.00015 1.00 10 3 8 9 2 7 2056.76016 2056.75982 0.00033 1.00 13 1 13 12 0 12 2056.72816 2056.72838 -0.00022 0.25 13 0 13 12 1 12 2056.72816 2056.72832 -0.00016 0.25 11 2 10 10 1 9 2056.67985 2056.67972 0.00012 1.00 11 3 8 10 2 9 2056.66947 2056.66913 0.00033 1.00 11 1 11 10 0 10 2056.61810 2056.61849 -0.00039 0.25 11 0 11 10 1 10 2056.61810 2056.61817 -0.00007 0.25 10 1 9 9 2 8 2056.60957 2056.60950 0.00006 1.00 10 1 10 9 0 9 2056.56307 2056.56363 -0.00056 0.25 10 0 10 9 1 9 2056.56307 2056.56291 0.00015 0.25 4 3 2 3 2 1 2056.52788 2056.52779 0.00008 1.00 8 1 7 7 2 6 2056.47694 2056.47739 -0.00045 1.00 9 1 8 8 2 7 2056.54552 2056.54619 -0.00067 1.00 8 1 8 7 0 7 2056.45488 2056.45477 0.00010 1.00 8 0 8 7 1 7 2056.45132 2056.45136 -0.00004 1.00 9 4 6 9 3 7 2056.38848 2056.38849 -0.00001 1.00 7 1 7 6 0 6 2056.40113 2056.40146 -0.00033 0.25 7 1 6 6 2 5 2056.40113 2056.40167 -0.00054 0.25 6 4 2 6 3 3 2056.35278 2056.35309 -0.00031 1.00 6 1 6 5 0 5 2056.34946 2056.34970 -0.00024 1.00 5 0 5 4 1 4 2056.27446 2056.27422 0.00024 1.00 3 3 1 3 2 2 2056.26223 2056.26246 -0.00023 1.00 5 2 4 5 1 5 2056.24839 2056.24843 -0.00004 1.00 8 2 6 8 1 7 2056.22874 2056.22859 0.00015 1.00 4 2 3 4 1 4 2056.21514 2056.21498 0.00015 1.00 4 0 4 3 1 3 2056.20858 2056.20875 -0.00016 1.00 9 3 6 9 2 7 2056.20198 2056.20220 -0.00021 1.00 1 0 1 1 1 0 2055.92063 2055.92026 0.00036 1.00 2 0 2 2 1 1 2055.90586 2055.90561 0.00024 1.00 3 0 3 3 1 2 2055.88088 2055.88024 0.00064 1.00 7 1 6 7 2 5 2055.78206 2055.78248 -0.00042 1.00 3 1 3 3 2 2 2055.77564 2055.77593 -0.00029 1.00 ******************************************************************************* Table S-5. Observed and calculated transitions for N2O-HCCCH in the region of the nu1 fundamental band of N2O (units of 1/cm). ******************************************************************************* J' Ka' Kc' J" Ka" Kc" Observed Calculated Obs-Calc Weight ******************************************************************************* 8 7 1 9 8 2 2223.65138 2223.65179 -0.00041 0.25 8 7 2 9 8 1 2223.65138 2223.65179 -0.00041 0.25 7 7 1 8 8 0 2223.73462 2223.73466 -0.00004 0.25 7 7 0 8 8 1 2223.73462 2223.73466 -0.00004 0.25 10 5 6 11 6 5 2223.93132 2223.93177 -0.00045 0.25 10 5 5 11 6 6 2223.93132 2223.93197 -0.00065 0.25 7 6 2 8 7 1 2223.95739 2223.95735 0.00004 0.25 7 6 1 8 7 2 2223.95739 2223.95735 0.00004 0.25 9 5 4 10 6 5 2224.01392 2224.01420 -0.00028 0.25 9 5 5 10 6 4 2224.01392 2224.01413 -0.00021 0.25 8 5 4 9 6 3 2224.09656 2224.09675 -0.00018 0.25 8 5 3 9 6 4 2224.09656 2224.09677 -0.00020 0.25 7 5 2 8 6 3 2224.17925 2224.17956 -0.00030 0.25 7 5 3 8 6 2 2224.17925 2224.17955 -0.00030 0.25 6 5 1 7 6 2 2224.26267 2224.26248 0.00019 0.25 6 5 2 7 6 1 2224.26267 2224.26248 0.00019 0.25 8 4 4 9 5 5 2224.31880 2224.31958 -0.00077 0.25 8 4 5 9 5 4 2224.31880 2224.31865 0.00014 0.25 5 5 0 6 6 1 2224.34583 2224.34548 0.00035 0.25 5 5 1 6 6 0 2224.34583 2224.34548 0.00035 0.25 6 4 2 7 5 3 2224.48427 2224.48417 0.00009 0.25 6 4 3 7 5 2 2224.48427 2224.48409 0.00018 0.25 8 3 6 9 4 5 2224.53313 2224.53329 -0.00015 1.00 4 4 0 5 5 1 2224.65028 2224.65004 0.00024 0.25 4 4 1 5 5 0 2224.65028 2224.65004 0.00024 0.25 8 2 7 9 3 6 2224.67479 2224.67467 0.00011 1.00 6 3 4 7 4 3 2224.70375 2224.70388 -0.00013 1.00 6 3 3 7 4 4 2224.70755 2224.70775 -0.00019 1.00 5 3 2 6 4 3 2224.78805 2224.78875 -0.00070 0.25 5 3 3 6 4 2 2224.78805 2224.78747 0.00058 0.25 9 2 7 10 3 8 2224.80968 2224.80981 -0.00012 1.00 11 5 6 11 6 5 2224.85303 2224.85186 0.00116 1.00 4 3 1 5 4 2 2224.87090 2224.87101 -0.00010 0.25 4 3 2 5 4 1 2224.87090 2224.87069 0.00021 0.25 6 2 5 7 3 4 2224.89668 2224.89693 -0.00025 1.00 7 2 5 8 3 6 2224.90338 2224.90342 -0.00004 1.00 3 3 1 4 4 0 2224.95399 2224.95380 0.00018 0.25 3 3 0 4 4 1 2224.95399 2224.95385 0.00014 0.25 6 2 4 7 3 5 2224.96127 2224.96114 0.00013 1.00 5 2 4 6 3 3 2224.99364 2224.99374 -0.00010 1.00 13 0 13 14 1 14 2225.00922 2225.00769 0.00152 0.25 13 1 13 14 0 14 2225.00922 2225.00969 -0.00047 0.25 4 2 2 5 3 3 2225.09870 2225.09873 -0.00003 1.00 3 2 1 4 3 2 2225.17593 2225.17627 -0.00034 1.00 10 0 10 11 1 11 2225.22035 2225.22048 -0.00012 1.00 10 1 10 11 0 11 2225.22991 2225.22988 0.00002 1.00 2 2 0 3 3 1 2225.25661 2225.25718 -0.00057 0.25 2 2 1 3 3 0 2225.25661 2225.25625 0.00035 0.25 6 1 5 7 2 6 2225.26118 2225.26150 -0.00032 1.00 9 1 9 10 0 10 2225.30499 2225.30486 0.00013 1.00 5 1 4 6 2 5 2225.31179 2225.31202 -0.00023 1.00 8 0 8 9 1 9 2225.35692 2225.35704 -0.00011 1.00 8 1 8 9 1 9 2225.37214 2225.37180 0.00033 1.00 7 3 5 8 3 6 2225.37679 2225.37723 -0.00043 1.00 8 1 8 9 0 9 2225.38138 2225.38138 0.00000 1.00 7 0 7 8 1 8 2225.42222 2225.42241 -0.00019 1.00 3 1 2 4 2 3 2225.42703 2225.42715 -0.00012 1.00 7 1 7 8 0 8 2225.46038 2225.46009 0.00028 1.00 6 0 6 7 1 7 2225.48526 2225.48536 -0.00010 1.00 6 2 5 6 3 4 2225.48900 2225.48944 -0.00043 1.00 2 1 1 3 2 2 2225.49287 2225.49287 0.00000 1.00 4 2 2 4 3 1 2225.51453 2225.51461 -0.00008 1.00 6 1 6 7 1 7 2225.51875 2225.51868 0.00006 1.00 5 0 5 6 0 6 2225.57996 2225.57991 0.00004 1.00 8 2 6 8 3 5 2225.58605 2225.58583 0.00021 1.00 5 1 5 6 1 6 2225.59292 2225.59290 0.00002 1.00 6 1 6 6 2 5 2225.59977 2225.59967 0.00009 1.00 4 0 4 5 1 5 2225.60561 2225.60546 0.00014 1.00 4 1 3 5 1 4 2225.61265 2225.61256 0.00009 1.00 4 2 2 5 2 3 2225.62060 2225.62047 0.00013 1.00 8 0 8 8 1 7 2225.64611 2225.64571 0.00039 1.00 4 0 4 5 0 5 2225.65296 2225.65291 0.00005 1.00 10 1 9 10 2 8 2225.68326 2225.68259 0.00067 0.25 10 1 9 10 2 8 2225.68326 2225.68259 0.00067 0.25 3 1 3 3 2 2 2225.68968 2225.68947 0.00020 1.00 3 1 2 4 1 3 2225.69874 2225.69856 0.00018 1.00 2 1 1 2 2 0 2225.74070 2225.74014 0.00055 1.00 3 1 3 4 1 4 2225.74337 2225.74322 0.00015 1.00 3 1 2 3 2 1 2225.75381 2225.75299 0.00082 0.25 3 1 2 3 2 1 2225.75381 2225.75299 0.00082 0.25 8 1 7 8 2 6 2225.75635 2225.75599 0.00035 0.25 8 1 7 8 2 6 2225.75635 2225.75599 0.00035 0.25 4 1 3 4 2 2 2225.76614 2225.76583 0.00031 1.00 1 0 1 2 1 2 2225.79369 2225.79355 0.00014 1.00 2 1 2 3 1 3 2225.81918 2225.81933 -0.00015 1.00 0 0 0 1 1 1 2225.86480 2225.86501 -0.00021 1.00 4 0 4 4 1 3 2225.87445 2225.87490 -0.00044 1.00 1 0 1 2 0 2 2225.88606 2225.88620 -0.00013 1.00 3 0 3 3 1 2 2225.90388 2225.90424 -0.00036 1.00 2 0 2 2 1 1 2225.92405 2225.92419 -0.00014 1.00 1 0 1 1 1 0 2225.93642 2225.93642 -0.00000 1.00 3 2 1 3 2 2 2226.05264 2226.05259 0.00004 0.25 7 3 4 7 3 5 2226.05264 2226.05364 -0.00099 0.25 1 0 1 0 0 0 2226.13349 2226.13347 0.00001 1.00 1 1 0 1 0 1 2226.16425 2226.16450 -0.00024 1.00 2 1 1 2 0 2 2226.17649 2226.17664 -0.00015 1.00 3 1 2 3 0 3 2226.19634 2226.19643 -0.00009 1.00 5 1 4 5 0 5 2226.26530 2226.26546 -0.00015 1.00 3 1 3 2 1 2 2226.28063 2226.28060 0.00003 1.00 3 2 1 2 2 0 2226.29982 2226.29987 -0.00005 1.00 2 1 2 1 0 1 2226.30713 2226.30724 -0.00010 1.00 4 2 2 4 1 3 2226.33238 2226.33245 -0.00006 1.00 8 2 6 8 1 7 2226.34160 2226.34159 0.00001 1.00 3 2 1 3 1 2 2226.34524 2226.34536 -0.00011 1.00 2 2 1 2 1 2 2226.39118 2226.39123 -0.00004 1.00 4 1 3 3 1 2 2226.40149 2226.40160 -0.00010 1.00 3 2 2 3 1 3 2226.40890 2226.40861 0.00029 1.00 10 2 8 10 1 9 2226.41372 2226.41364 0.00007 1.00 4 1 4 3 0 3 2226.43526 2226.43504 0.00022 1.00 5 0 5 4 0 4 2226.44760 2226.44751 0.00009 1.00 8 1 7 8 0 8 2226.45220 2226.45202 0.00017 1.00 6 0 6 5 1 5 2226.47244 2226.47234 0.00010 1.00 5 2 3 4 2 2 2226.47626 2226.47602 0.00024 1.00 6 0 6 5 0 5 2226.51996 2226.51978 0.00017 1.00 2 2 1 1 1 0 2226.53431 2226.53410 0.00020 1.00 6 1 6 5 0 5 2226.55302 2226.55311 -0.00008 1.00 7 0 7 6 1 6 2226.55645 2226.55654 -0.00009 1.00 6 1 5 5 1 4 2226.57185 2226.57171 0.00013 1.00 5 3 3 5 2 4 2226.59617 2226.59571 0.00046 1.00 7 2 6 6 2 5 2226.61935 2226.61978 -0.00042 1.00 8 0 8 7 1 7 2226.63751 2226.63718 0.00032 1.00 3 2 1 2 1 2 2226.64379 2226.64371 0.00007 1.00 4 2 3 3 1 2 2226.67106 2226.67104 0.00001 1.00 8 1 8 7 0 7 2226.67504 2226.67497 0.00006 1.00 9 1 9 8 0 8 2226.73920 2226.73922 -0.00002 1.00 6 2 5 5 1 4 2226.78573 2226.78568 0.00004 1.00 10 0 10 9 1 9 2226.78977 2226.79008 -0.00030 1.00 10 1 10 9 0 9 2226.80526 2226.80544 -0.00017 1.00 11 0 11 10 1 10 2226.86323 2226.86370 -0.00046 1.00 4 3 1 3 2 2 2226.92169 2226.92174 -0.00005 1.00 5 3 3 4 2 2 2226.99444 2226.99454 -0.00009 1.00 6 3 4 5 2 3 2227.06689 2227.06671 0.00018 1.00 6 3 3 5 2 4 2227.09924 2227.09923 0.00000 1.00 4 4 1 3 3 0 2227.13235 2227.13224 0.00010 0.25 4 4 0 3 3 1 2227.13235 2227.13229 0.00005 0.25 5 4 1 4 3 2 2227.21530 2227.21529 0.00001 0.25 5 4 2 4 3 1 2227.21530 2227.21497 0.00032 0.25 6 4 3 5 3 2 2227.29774 2227.29712 0.00061 0.25 6 4 2 5 3 3 2227.29774 2227.29839 -0.00065 0.25 7 4 4 6 3 3 2227.37801 2227.37803 -0.00002 1.00 7 4 3 6 3 4 2227.38185 2227.38184 0.00001 1.00 5 5 0 4 4 1 2227.42659 2227.42642 0.00016 0.25 5 5 1 4 4 0 2227.42659 2227.42642 0.00016 0.25 8 4 5 7 3 4 2227.45644 2227.45667 -0.00022 1.00 6 5 1 5 4 2 2227.50945 2227.50938 0.00007 0.25 6 5 2 5 4 1 2227.50945 2227.50936 0.00009 0.25 9 4 6 8 3 5 2227.53119 2227.53156 -0.00037 1.00 7 5 2 6 4 3 2227.59209 2227.59224 -0.00015 0.25 7 5 3 6 4 2 2227.59209 2227.59216 -0.00007 0.25 11 4 8 10 3 7 2227.66293 2227.66304 -0.00010 1.00 8 5 4 7 4 3 2227.67511 2227.67468 0.00042 0.25 8 5 3 7 4 4 2227.67511 2227.67498 0.00012 0.25 9 5 4 8 4 5 2227.75734 2227.75757 -0.00023 0.25 9 5 5 8 4 4 2227.75734 2227.75667 0.00066 0.25 7 6 2 6 5 1 2227.80253 2227.80224 0.00028 0.25 7 6 1 6 5 2 2227.80253 2227.80224 0.00028 0.25 8 6 3 7 5 2 2227.88545 2227.88521 0.00024 0.25 8 6 2 7 5 3 2227.88545 2227.88521 0.00023 0.25 11 5 7 10 4 6 2227.91733 2227.91733 -0.00000 1.00 11 5 6 10 4 7 2227.92221 2227.92276 -0.00054 1.00 9 6 4 8 5 3 2227.96819 2227.96805 0.00013 0.25 9 6 3 8 5 4 2227.96819 2227.96807 0.00011 0.25 7 7 0 6 6 1 2228.01059 2228.01067 -0.00007 0.25 7 7 1 6 6 0 2228.01059 2228.01067 -0.00007 0.25 10 6 5 9 5 4 2228.05081 2228.05071 0.00010 0.25 10 6 4 9 5 5 2228.05081 2228.05078 0.00003 0.25 ******************************************************************************* Table S-6. Observed and calculated transitions for N2O-DCCCCD in the region of the nu1 fundamental band of N2O (units of 1/cm). ******************************************************************************* J' Ka' Kc' J" Ka" Kc" Observed Calculated Obs-Calc Weight ******************************************************************************* 4 4 1 5 5 0 2224.78432 2224.78432 -0.000001 0.25 4 4 0 5 5 1 2224.78432 2224.78432 -0.000004 0.25 6 3 4 7 4 3 2224.82286 2224.82278 0.000086 1.00 6 3 3 7 4 4 2224.82767 2224.82750 0.000168 1.00 4 3 2 5 4 1 2224.98345 2224.98323 0.000226 0.25 4 3 1 5 4 2 2224.98345 2224.98362 -0.000165 0.25 6 2 5 7 3 4 2224.99255 2224.99153 0.001019 1.00 7 2 5 8 3 6 2225.00849 2225.00895 -0.000466 1.00 5 2 4 6 3 3 2225.08651 2225.08668 -0.000174 1.00 4 2 3 5 3 2 2225.17501 2225.17514 -0.000130 1.00 4 2 2 5 3 3 2225.19063 2225.19080 -0.000170 1.00 8 1 7 9 2 8 2225.24995 2225.24986 0.000088 1.00 3 2 2 4 3 1 2225.25906 2225.25924 -0.000176 1.00 9 1 8 10 1 9 2225.27476 2225.27445 0.000311 1.00 8 2 6 9 2 7 2225.31020 2225.31024 -0.000041 1.00 8 3 5 9 3 6 2225.32742 2225.32718 0.000240 1.00 9 1 9 10 0 10 2225.35989 2225.35982 0.000076 1.00 7 0 7 8 1 8 2225.47724 2225.47739 -0.000153 1.00 6 2 4 7 2 5 2225.48253 2225.48282 -0.000291 1.00 7 0 7 8 0 8 2225.48845 2225.48860 -0.000154 1.00 2 1 2 3 2 1 2225.51752 2225.51763 -0.000109 1.00 8 2 7 8 3 6 2225.53152 2225.53176 -0.000245 1.00 6 0 6 7 1 7 2225.53851 2225.53832 0.000190 1.00 4 2 3 4 3 2 2225.57613 2225.57614 -0.000015 1.00 5 0 5 6 1 6 2225.59733 2225.59690 0.000436 1.00 5 2 3 5 3 2 2225.60158 2225.60148 0.000092 1.00 5 0 5 6 0 6 2225.62405 2225.62394 0.000107 1.00 5 1 5 6 1 6 2225.63543 2225.63554 -0.000115 1.00 7 2 5 7 3 4 2225.63939 2225.63941 -0.000019 1.00 4 2 2 5 2 3 2225.65825 2225.65833 -0.000080 1.00 5 1 5 6 0 6 2225.66230 2225.66259 -0.000289 1.00 4 3 2 5 3 3 2225.66735 2225.66811 -0.000761 0.25 4 3 1 5 3 2 2225.66735 2225.66704 0.000309 0.25 9 2 7 9 3 6 2225.68135 2225.68167 -0.000324 1.00 5 1 5 5 2 4 2225.68894 2225.68908 -0.000135 1.00 4 0 4 5 0 5 2225.69320 2225.69307 0.000137 1.00 4 1 4 5 1 5 2225.70667 2225.70684 -0.000166 1.00 3 0 3 4 1 4 2225.71065 2225.71080 -0.000149 1.00 4 1 4 4 2 3 2225.71914 2225.71908 0.000062 1.00 3 1 2 4 1 3 2225.73427 2225.73429 -0.000018 1.00 3 2 2 4 2 3 2225.75384 2225.75372 0.000119 1.00 2 0 2 3 1 3 2225.76973 2225.76977 -0.000043 1.00 3 1 3 4 1 4 2225.77872 2225.77882 -0.000098 1.00 5 2 4 6 1 5 2225.78407 2225.78423 -0.000157 1.00 2 1 1 2 2 0 2225.79366 2225.79341 0.000249 1.00 3 1 2 3 2 1 2225.80589 2225.80583 0.000056 1.00 6 0 6 6 1 5 2225.81229 2225.81219 0.000097 1.00 2 1 2 3 1 3 2225.85140 2225.85147 -0.000066 1.00 5 0 5 5 1 4 2225.86516 2225.86523 -0.000071 1.00 4 2 3 5 1 4 2225.89018 2225.89045 -0.000275 1.00 1 0 1 2 0 2 2225.91523 2225.91498 0.000253 1.00 2 1 2 3 0 3 2225.92010 2225.92011 -0.000016 1.00 1 1 1 2 1 2 2225.92471 2225.92469 0.000017 1.00 3 0 3 3 1 2 2225.93630 2225.93633 -0.000032 1.00 2 0 2 2 1 1 2225.95653 2225.95654 -0.000016 1.00 3 2 1 3 2 2 2226.07532 2226.07522 0.000098 1.00 2 1 1 2 1 2 2226.10629 2226.10596 0.000330 1.00 1 0 1 0 0 0 2226.15194 2226.15206 -0.000124 1.00 1 1 0 1 0 1 2226.17603 2226.17604 -0.000003 1.00 2 1 1 2 0 2 2226.18823 2226.18826 -0.000027 1.00 3 1 2 3 0 3 2226.20835 2226.20832 0.000028 1.00 4 1 3 4 0 4 2226.23804 2226.23797 0.000074 1.00 5 1 4 5 0 5 2226.27812 2226.27875 -0.000629 1.00 3 1 3 2 1 2 2226.29250 2226.29247 0.000031 1.00 3 0 3 2 0 2 2226.30724 2226.30676 0.000478 1.00 6 1 5 6 0 6 2226.33153 2226.33120 0.000325 1.00 3 2 1 3 1 2 2226.33670 2226.33672 -0.000021 1.00 8 2 6 8 1 7 2226.34560 2226.34523 0.000370 1.00 6 1 5 5 2 4 2226.35736 2226.35769 -0.000338 1.00 4 1 4 3 1 3 2226.36475 2226.36479 -0.000032 1.00 4 1 3 3 1 2 2226.40981 2226.40991 -0.000098 1.00 8 3 5 8 2 6 2226.47608 2226.47642 -0.000340 1.00 7 3 4 7 2 5 2226.49869 2226.49871 -0.000018 1.00 6 1 6 5 1 5 2226.50694 2226.50701 -0.000065 1.00 2 2 0 1 1 1 2226.53036 2226.53044 -0.000072 1.00 5 3 2 5 2 3 2226.53684 2226.53658 0.000257 1.00 6 2 5 5 2 4 2226.54262 2226.54168 0.000944 1.00 3 3 0 3 2 1 2226.55491 2226.55460 0.000309 1.00 5 3 3 5 2 4 2226.56673 2226.56665 0.000071 1.00 7 1 7 6 1 6 2226.57657 2226.57692 -0.000354 1.00 3 2 2 2 1 1 2226.58646 2226.58620 0.000258 0.25 7 0 7 6 0 6 2226.58646 2226.58658 -0.000121 0.25 7 1 7 6 0 6 2226.60362 2226.60396 -0.000343 1.00 7 2 6 6 2 5 2226.61777 2226.61767 0.000105 1.00 3 2 1 2 1 2 2226.62477 2226.62484 -0.000070 1.00 8 0 8 7 1 7 2226.63516 2226.63520 -0.000044 1.00 7 2 5 6 2 4 2226.65815 2226.65829 -0.000134 1.00 8 1 8 7 0 7 2226.66395 2226.66390 0.000049 1.00 9 1 8 8 2 7 2226.67326 2226.67344 -0.000181 1.00 8 2 7 7 2 6 2226.69252 2226.69257 -0.000043 1.00 9 0 9 8 1 8 2226.70805 2226.70811 -0.000053 1.00 9 1 9 8 1 8 2226.71462 2226.71479 -0.000171 1.00 7 4 3 7 3 4 2226.73713 2226.73761 -0.000483 1.00 6 2 5 5 1 4 2226.75643 2226.75648 -0.000049 1.00 9 2 8 8 2 7 2226.76645 2226.76631 0.000138 1.00 10 0 10 9 1 9 2226.77921 2226.77900 0.000213 1.00 3 3 0 2 2 1 2226.79695 2226.79744 -0.000485 0.25 3 3 1 2 2 0 2226.79695 2226.79642 0.000534 0.25 7 2 6 6 1 5 2226.80360 2226.80356 0.000040 1.00 4 3 2 3 2 1 2226.87373 2226.87365 0.000080 1.00 4 3 1 3 2 2 2226.87874 2226.87881 -0.000070 1.00 5 3 2 4 2 3 2226.96279 2226.96273 0.000060 1.00 4 4 0 3 3 1 2227.06853 2227.06896 -0.000426 0.25 4 4 1 3 3 0 2227.06853 2227.06890 -0.000371 0.25 7 3 5 6 2 4 2227.07595 2227.07580 0.000152 1.00 5 4 2 4 3 1 2227.14806 2227.14820 -0.000140 0.25 5 4 1 4 3 2 2227.14806 2227.14858 -0.000525 0.25 6 4 2 5 3 3 2227.22764 2227.22836 -0.000718 0.25 6 4 3 5 3 2 2227.22764 2227.22681 0.000830 0.25 7 4 3 6 3 4 2227.30857 2227.30860 -0.000030 1.00 5 5 1 4 4 0 2227.34004 2227.34009 -0.000058 1.00 5 5 0 4 4 1 2227.34004 2227.34010 -0.000061 1.00 8 4 5 7 3 4 2227.37881 2227.37840 0.000410 1.00 8 4 4 7 3 5 2227.38984 2227.38995 -0.000111 1.00 6 5 2 5 4 1 2227.41948 2227.41958 -0.000104 0.25 6 5 1 5 4 2 2227.41948 2227.41960 -0.000126 0.25 9 4 6 8 3 5 2227.44869 2227.44848 0.000209 1.00 7 5 2 6 4 3 2227.49894 2227.49900 -0.000060 0.25 7 5 3 6 4 2 2227.49894 2227.49889 0.000050 0.25 8 5 3 7 4 4 2227.57826 2227.57826 -0.000004 0.25 8 5 4 7 4 3 2227.57826 2227.57786 0.000401 0.25 *******************************************************************************