Infrared spectra of the C2H2-(OCS)2 van der Waals complex: Observation of a structure with C2 symmetry by M. Rezaei, A.R.W. McKellar and N. Moazzen-Ahmadi Table A-1. Observed transitions correspnding to the two infrared active bands of the lowest energy isomer of C2H2-(OCS)2 in the OCS nu1 fundamental region (values in units of 1/cm). ***************************************************************************************** J' Ka' Kc' J" Ka" Kc" Observed Calculated Obs-Calc Weight ***************************************************************************************** 12 10 2 13 11 3 2048.58288 2048.58223 0.00064 0.5 12 10 3 13 11 2 2048.58288 2048.58223 0.00064 0.5 13 8 6 14 9 5 2048.58946 2048.58896 0.00049 0.5 13 8 5 14 9 6 2048.58946 2048.58897 0.00048 0.5 11 11 1 12 12 0 2048.60698 2048.60685 0.00012 0.5 11 11 0 12 12 1 2048.60698 2048.60685 0.00012 0.5 12 9 3 13 10 4 2048.61427 2048.61380 0.00046 0.5 12 9 4 13 10 3 2048.61427 2048.61380 0.00046 0.5 11 10 1 12 11 2 2048.63866 2048.63861 0.00004 0.5 11 10 2 12 11 1 2048.63866 2048.63861 0.00004 0.5 12 8 4 13 9 5 2048.64536 2048.64521 0.00014 0.5 12 8 5 13 9 4 2048.64536 2048.64521 0.00014 0.5 11 9 3 12 10 2 2048.67028 2048.67018 0.00009 0.5 11 9 2 12 10 3 2048.67028 2048.67018 0.00009 0.5 10 10 1 11 11 0 2048.69508 2048.69506 0.00001 0.5 10 10 0 11 11 1 2048.69508 2048.69506 0.00001 0.5 11 8 3 12 9 4 2048.70139 2048.70156 -0.00017 0.5 11 8 4 12 9 3 2048.70139 2048.70156 -0.00017 0.5 10 9 2 11 10 1 2048.72655 2048.72662 -0.00007 0.5 10 9 1 11 10 2 2048.72655 2048.72662 -0.00007 0.5 11 7 4 12 8 5 2048.73268 2048.73279 -0.00011 0.5 11 7 5 12 8 4 2048.73268 2048.73279 -0.00011 0.5 10 8 3 11 9 2 2048.75774 2048.75798 -0.00024 0.5 10 8 2 11 9 3 2048.75774 2048.75798 -0.00024 0.5 15 1 15 16 0 16 2048.77891 2048.77914 -0.00023 0.5 15 0 15 16 1 16 2048.77891 2048.77914 -0.00023 0.5 9 9 0 10 10 1 2048.78308 2048.78313 -0.00005 0.5 9 9 1 10 10 0 2048.78308 2048.78313 -0.00005 0.5 10 7 4 11 8 3 2048.78871 2048.78917 -0.00046 0.5 10 7 3 11 8 4 2048.78871 2048.78917 -0.00046 0.5 9 7 3 10 8 2 2048.84549 2048.84564 -0.00015 0.5 9 7 2 10 8 3 2048.84549 2048.84564 -0.00015 0.5 10 5 6 11 6 5 2048.85114 2048.85111 0.00002 0.5 10 5 5 11 6 6 2048.85114 2048.85170 -0.00056 0.5 9 6 4 10 7 3 2048.87653 2048.87663 -0.00010 0.5 9 6 3 10 7 4 2048.87653 2048.87664 -0.00011 0.5 10 4 7 11 5 6 2048.87920 2048.87932 -0.00012 1.0 13 0 13 14 1 14 2048.88442 2048.88465 -0.00023 0.5 13 1 13 14 0 14 2048.88442 2048.88467 -0.00025 0.5 8 7 2 9 8 1 2048.90205 2048.90219 -0.00014 0.5 8 7 1 9 8 2 2048.90205 2048.90219 -0.00014 0.5 9 5 5 10 6 4 2048.90759 2048.90750 0.00008 0.5 9 5 4 10 6 5 2048.90759 2048.90769 -0.00010 0.5 8 6 3 9 7 2 2048.93301 2048.93314 -0.00013 0.5 8 6 2 9 7 3 2048.93301 2048.93315 -0.00014 0.5 12 1 12 13 0 13 2048.93780 2048.93758 0.00021 1.0 7 7 0 8 8 1 2048.95861 2048.95881 -0.00020 0.5 7 7 1 8 8 0 2048.95861 2048.95881 -0.00020 0.5 8 5 4 9 6 3 2048.96368 2048.96395 -0.00027 0.5 8 5 3 9 6 4 2048.96368 2048.96401 -0.00033 0.5 7 5 2 8 6 3 2049.02028 2049.02052 -0.00024 0.5 10 0 10 11 1 11 2049.04409 2049.04357 0.00051 0.5 10 1 10 11 0 11 2049.04409 2049.04374 0.00034 0.5 6 6 1 7 7 0 2049.04606 2049.04642 -0.00036 0.5 6 6 0 7 7 1 2049.04606 2049.04642 -0.00036 0.5 7 4 4 8 5 3 2049.05101 2049.05099 0.00001 0.5 7 4 3 8 5 4 2049.05101 2049.05148 -0.00047 0.5 6 5 2 7 6 1 2049.07695 2049.07715 -0.00020 0.5 7 3 4 8 4 5 2049.08594 2049.08638 -0.00044 1.0 6 4 3 7 5 2 2049.10779 2049.10768 0.00010 0.5 6 4 2 7 5 3 2049.10779 2049.10781 -0.00002 0.5 5 5 0 6 6 1 2049.13384 2049.13388 -0.00004 1.0 6 3 4 7 4 3 2049.13674 2049.13685 -0.00011 1.0 5 4 2 6 5 1 2049.16447 2049.16440 0.00006 0.5 5 4 1 6 5 2 2049.16447 2049.16442 0.00004 0.5 7 1 6 8 2 7 2049.17791 2049.17787 0.00003 1.0 4 3 2 5 4 1 2049.25158 2049.25140 0.00017 0.5 4 3 1 5 4 2 2049.25158 2049.25168 -0.00010 0.5 5 1 4 6 2 5 2049.27633 2049.27627 0.00005 1.0 4 2 3 5 3 2 2049.27857 2049.27859 -0.00002 1.0 3 2 1 4 3 2 2049.33970 2049.33966 0.00003 1.0 4 1 4 5 0 5 2049.36871 2049.36850 0.00020 1.0 3 1 2 4 2 3 2049.37736 2049.37723 0.00012 1.0 2 2 1 3 3 0 2049.39532 2049.39514 0.00017 0.5 2 2 0 3 3 1 2049.39532 2049.39558 -0.00026 0.5 1 0 1 1 1 0 2049.62489 2049.62454 0.00035 1.0 1 1 0 1 0 1 2049.65710 2049.65699 0.00010 1.0 3 1 2 3 0 3 2049.66623 2049.66611 0.00011 1.0 5 2 3 5 1 4 2049.67854 2049.67851 0.00002 0.5 5 1 4 5 0 5 2049.68670 2049.68649 0.00020 1.0 7 2 5 7 1 6 2049.68924 2049.68920 0.00003 0.5 5 3 2 5 2 3 2049.70727 2049.70704 0.00022 1.0 8 3 6 8 2 7 2049.73335 2049.73351 -0.00016 1.0 2 1 2 1 0 1 2049.76535 2049.76533 0.00001 0.5 4 0 4 3 1 3 2049.85768 2049.85751 0.00016 1.0 3 2 1 2 1 2 2049.86222 2049.86237 -0.00015 1.0 4 1 4 3 0 3 2049.87084 2049.87078 0.00005 1.0 3 3 1 2 2 0 2049.88573 2049.88510 0.00062 0.5 3 3 0 2 2 1 2049.88573 2049.88555 0.00017 0.5 5 1 4 4 2 3 2049.89972 2049.89989 -0.00017 1.0 4 2 3 3 1 2 2049.90462 2049.90464 -0.00002 1.0 5 0 5 4 1 4 2049.91482 2049.91481 0.00000 1.0 4 3 2 3 2 1 2049.94171 2049.94140 0.00030 1.0 4 4 1 3 3 0 2049.97140 2049.97147 -0.00007 1.0 6 1 6 5 0 5 2049.97595 2049.97613 -0.00018 1.0 7 1 6 6 2 5 2050.02435 2050.02417 0.00017 1.0 6 3 4 5 2 3 2050.04938 2050.04941 -0.00003 1.0 8 2 7 7 1 6 2050.10676 2050.10692 -0.00016 1.0 8 3 6 7 2 5 2050.15035 2050.15016 0.00018 0.5 7 5 3 6 4 2 2050.17205 2050.17222 -0.00017 0.5 7 5 2 6 4 3 2050.17205 2050.17235 -0.00030 0.5 10 0 10 9 1 9 2050.19315 2050.19276 0.00038 0.5 10 1 10 9 0 9 2050.19315 2050.19310 0.00004 0.5 8 4 5 7 3 4 2050.19558 2050.19600 -0.00042 1.0 7 6 1 6 5 2 2050.20045 2050.20081 -0.00036 0.5 7 6 2 6 5 1 2050.20045 2050.20081 -0.00036 0.5 10 2 9 9 1 8 2050.21034 2050.20982 0.00051 1.0 7 7 0 6 6 1 2050.22876 2050.22904 -0.00028 0.3 11 0 11 10 1 10 2050.24779 2050.24789 -0.00010 0.5 11 1 11 10 0 10 2050.24779 2050.24805 -0.00026 0.5 8 6 3 7 5 2 2050.25790 2050.25829 -0.00039 0.3 12 0 12 11 1 11 2050.30299 2050.30308 -0.00009 0.5 12 1 12 11 0 11 2050.30299 2050.30315 -0.00016 0.5 13 0 13 12 1 12 2050.35793 2050.35834 -0.00041 0.5 13 1 13 12 0 12 2050.35793 2050.35837 -0.00044 0.5 14 0 14 13 1 13 2050.41337 2050.41368 -0.00031 0.5 14 1 14 13 0 13 2050.41337 2050.41370 -0.00033 0.5 14 1 13 13 2 12 2050.42589 2050.42534 0.00054 1.0 14 2 13 13 1 12 2050.42589 2050.42603 -0.00014 1.0 ********************************************************************************** 10 4 6 11 5 6 2068.17305 2068.17285 0.00019 1.0 9 3 7 10 4 7 2068.25039 2068.25011 0.00027 1.0 8 3 5 9 4 5 2068.32062 2068.32077 -0.00015 1.0 7 2 6 8 3 6 2068.38950 2068.38947 0.00002 1.0 7 1 7 8 2 7 2068.39415 2068.39429 -0.00014 1.0 6 4 3 7 5 3 2068.40022 2068.39998 0.00023 1.0 6 4 2 7 5 2 2068.40022 2068.40009 0.00012 1.0 5 5 1 6 6 1 2068.42811 2068.42807 0.00003 0.5 5 5 0 6 6 0 2068.42811 2068.42807 0.00003 0.5 6 3 3 7 4 3 2068.43104 2068.43132 -0.00028 1.0 5 4 2 6 5 2 2068.45756 2068.45768 -0.00012 1.0 5 4 1 6 5 1 2068.45756 2068.45770 -0.00014 1.0 6 1 5 7 2 5 2068.48372 2068.48380 -0.00008 1.0 5 3 3 6 4 3 2068.48723 2068.48703 0.00019 0.5 5 2 4 6 3 4 2068.51262 2068.51270 -0.00008 1.0 4 4 1 5 5 1 2068.51518 2068.51529 -0.00011 0.5 4 4 0 5 5 0 2068.51518 2068.51530 -0.00012 0.5 3 3 1 4 4 1 2068.60233 2068.60239 -0.00006 0.5 3 3 0 4 4 0 2068.60233 2068.60242 -0.00009 0.5 4 1 3 5 2 3 2068.60648 2068.60668 -0.00020 1.0 4 0 4 5 1 4 2068.61080 2068.61052 0.00027 1.0 3 2 2 4 3 2 2068.63133 2068.63123 0.00009 0.5 3 1 3 4 2 3 2068.65324 2068.65342 -0.00018 1.0 2 2 1 3 3 1 2068.68951 2068.68922 0.00028 0.5 2 2 0 3 3 0 2068.68951 2068.68959 -0.00008 0.5 2 1 1 3 2 1 2068.72194 2068.72147 0.00046 1.0 1 1 1 2 2 1 2068.77496 2068.77491 0.00004 1.0 5 1 5 5 0 5 2068.93620 2068.93649 -0.00029 0.5 3 1 3 3 0 3 2068.94239 2068.94230 0.00008 1.0 3 2 2 2 1 2 2069.15396 2069.15394 0.00001 1.0 3 3 0 2 2 0 2069.17945 2069.17920 0.00024 0.5 3 3 1 2 2 1 2069.17945 2069.17958 -0.00013 0.5 4 1 3 3 0 3 2069.19132 2069.19153 -0.00021 1.0 4 2 2 3 1 2 2069.20321 2069.20317 0.00003 1.0 4 3 1 3 2 1 2069.23508 2069.23506 0.00001 0.5 6 1 5 5 2 3 2069.24124 2069.24109 0.00014 1.0 4 4 0 3 3 0 2069.26568 2069.26558 0.00009 0.5 4 4 1 3 3 1 2069.26568 2069.26562 0.00005 0.5 5 2 4 4 1 4 2069.27660 2069.27662 -0.00002 1.0 5 3 3 4 2 3 2069.29435 2069.29459 -0.00024 1.0 6 2 4 5 1 4 2069.31921 2069.31933 -0.00012 1.0 5 4 2 4 3 2 2069.32215 2069.32220 -0.00005 0.5 6 3 3 5 2 3 2069.34404 2069.34388 0.00015 1.0 5 5 1 4 4 1 2069.35158 2069.35169 -0.00011 0.5 5 5 0 4 4 0 2069.35158 2069.35169 -0.00011 0.5 6 4 2 5 3 2 2069.37819 2069.37790 0.00028 1.0 6 5 1 5 4 1 2069.40812 2069.40808 0.00003 1.0 6 5 2 5 4 2 2069.40812 2069.40810 0.00001 1.0 7 3 5 6 2 5 2069.41269 2069.41273 -0.00004 1.0 8 1 7 7 0 7 2069.46105 2069.46095 0.00009 1.0 7 5 2 6 4 2 2069.46431 2069.46427 0.00003 0.5 7 5 3 6 4 3 2069.46431 2069.46438 -0.00007 0.5 8 4 4 7 3 4 2069.48696 2069.48710 -0.00014 1.0 7 6 2 6 5 2 2069.49393 2069.49397 -0.00004 0.5 7 6 1 6 5 1 2069.49393 2069.49397 -0.00004 0.5 8 5 3 7 4 3 2069.52009 2069.52015 -0.00006 1.0 7 7 0 6 6 0 2069.52366 2069.52352 0.00013 0.5 7 7 1 6 6 1 2069.52366 2069.52352 0.00013 0.5 8 8 0 7 7 0 2069.60923 2069.60927 -0.00004 0.5 8 8 1 7 7 1 2069.60923 2069.60927 -0.00004 0.5 10 5 5 9 4 5 2069.62997 2069.63008 -0.00011 1.0 9 7 3 8 6 3 2069.63561 2069.63579 -0.00018 0.5 9 7 2 8 6 2 2069.63561 2069.63579 -0.00018 0.5 11 7 4 10 6 4 2069.74741 2069.74744 -0.00003 0.5 11 7 5 10 6 5 2069.74741 2069.74746 -0.00005 0.5 10 9 2 9 8 2 2069.75103 2069.75089 0.00013 0.5 10 9 1 9 8 1 2069.75103 2069.75089 0.00013 0.5 46