Supplementary Data for Rotational Spectra, Conformational Structures and Dipole Moments of 2-(Ethylthio)ethanol by Jet-Cooled FTMW and Ab Initio Calculations R.D. Suenram, D.F. Plusquellic, F. J. Lovas, A.R. Hight Walker, Qiang Liu, Li-Hong Xu, J.O. Jensen and A.C. Samuels ************************************ * HOEES_Conformer I Normal Species * ************************************ Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) C 8 1 7 7 2 5 10916.4447 A 4 1 4 3 1 3 11030.3935 C 9 2 8 9 1 8 11035.1200 A 4 0 4 3 0 3 11145.0922 A 4 2 3 3 2 2 11151.3891 A 4 2 2 3 2 1 11157.9340 A 4 1 3 3 1 2 11270.3964 C 8 2 7 8 1 7 11296.0506 C 9 1 9 8 2 7 11348.9704 C 7 2 6 7 1 6 11529.6962 C 6 2 5 6 1 5 11735.4024 C 5 2 4 5 1 4 11912.6088 C 4 2 3 4 1 3 12060.8914 C 6 0 6 5 1 4 12115.7369 C 3 2 2 3 1 2 12179.8968 C 2 2 1 2 1 1 12269.3672 C 2 2 0 2 1 2 12450.1165 C 3 2 1 3 1 3 12543.3173 C 3 1 2 2 0 2 12664.1410 C 4 2 2 4 1 4 12670.8558 C 5 2 3 5 1 5 12835.5134 C 6 2 4 6 1 6 13040.7177 C 7 2 5 7 1 7 13290.4921 C 8 2 6 8 1 8 13589.3952 A 5 1 5 4 1 4 13786.6855 C 10 1 10 9 2 8 13823.6248 C 9 1 8 8 2 6 13906.6831 A 5 0 5 4 0 4 13926.3236 A 5 2 4 4 2 3 13938.2708 A 5 4 1 4 4 0 13942.1204 A 5 2 3 4 2 2 13951.3430 A 5 1 4 4 1 3 14086.5554 C 10 2 8 10 1 10 14354.8200 C 7 0 7 6 1 5 14692.2327 C 11 2 9 11 1 11 14832.0291 C 12 2 10 12 1 12 15379.4019 C 13 2 12 12 3 10 15419.3608 C 4 1 3 3 0 3 15573.3680 C 11 1 11 10 2 9 16265.2129 A 6 1 6 5 1 5 16542.1337 A 6 0 6 5 0 5 16704.2366 A 6 2 5 5 2 4 16724.5158 A 6 4 2 5 4 1 16730.8107 A 6 5 1 5 5 1 16731.0685 A 6 2 4 5 2 3 16747.3341 C 10 1 9 9 2 7 16899.6089 A 6 1 5 5 1 4 16901.7261 C 8 0 8 7 1 6 17224.2736 C 2 2 0 1 1 0 17905.9936 C 2 2 1 1 1 1 17965.3704 C 5 1 4 4 0 4 18514.8292 C 12 1 12 11 2 10 18673.4985 A 7 1 7 6 1 6 19296.5917 A 7 0 7 6 0 6 19478.2219 A 7 2 6 6 2 5 19509.9952 A 7 4 3 6 4 2 19519.6495 A 7 5 2 6 5 1 19519.7022 A 7 6 1 6 6 0 19520.4209 A 7 3 5 6 3 4 19520.7803 A 7 3 4 6 3 3 19521.3467 A 7 2 5 6 2 4 19546.3642 C 9 0 9 8 1 7 19708.3577 A 7 1 6 6 1 5 19715.6956 C 14 3 12 14 2 12 19803.6542 C 11 1 10 10 2 8 19889.0387 C 12 3 10 12 2 10 20149.0787 C 11 3 9 11 2 9 20274.3282 C 10 3 8 10 2 8 20372.3376 C 9 3 7 9 2 7 20446.7748 C 8 3 6 8 2 6 20501.3234 C 7 3 5 7 2 5 20539.7041 C 6 3 4 6 2 4 20565.2841 C 5 3 3 5 2 3 20581.2117 C 4 3 2 4 2 2 20590.2312 C 4 3 1 4 2 3 20600.0886 C 5 3 2 5 2 4 20604.2292 C 6 3 3 6 2 5 20611.3640 C 7 3 4 7 2 6 20622.7194 C 3 2 1 2 1 1 20636.6451 C 8 3 5 8 2 7 20639.7291 C 9 3 6 9 2 8 20664.1079 C 10 3 7 10 2 9 20697.8207 C 11 3 8 11 2 10 20743.1037 C 12 3 9 12 2 11 20802.5136 C 3 2 2 2 1 2 20813.4589 C 13 3 10 13 2 12 20878.9059 C 14 3 11 14 2 13 20975.4739 C 13 1 13 12 2 11 21048.3466 C 6 1 5 5 0 5 21490.2258 A 8 1 8 7 1 7 22049.9287 C 10 0 10 9 1 8 22140.8990 A 8 0 8 7 0 7 22247.7345 A 8 2 7 7 2 6 22294.5781 A 8 5 3 7 5 3 22308.3867 A 8 6 2 7 6 2 22309.0351 A 8 3 6 7 3 5 22310.4765 A 8 3 5 7 3 4 22311.5878 A 8 2 6 7 2 5 22348.8318 A 8 1 7 7 1 6 22528.2276 C 12 1 11 11 2 9 22868.4372 C 4 2 2 3 1 2 23341.1131 C 4 2 3 3 1 3 23691.4379 C 7 1 6 6 0 6 24501.6847 C 11 0 11 10 1 9 24518.3663 A 9 1 9 8 1 8 24802.0332 A 9 0 9 8 0 8 25012.3136 A 9 2 8 8 2 7 25078.1454 A 9 5 4 8 5 3 25097.1297 A 9 6 4 8 6 3 25097.6453 A 9 3 7 8 3 6 25100.4793 A 9 3 6 8 3 5 25102.5242 A 9 2 7 8 2 6 25155.0474 A 9 1 8 8 1 7 25339.0741 *********************************** * HOEES_Conformer I 2-13C Species * *********************************** Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 4 1 4 3 1 3 10921.4037 A 5 1 5 4 1 4 13650.5317 A 5 0 5 4 0 4 13785.2187 A 5 2 4 4 2 3 13796.3397 A 5 2 3 4 2 2 13808.4940 A 5 1 4 4 1 3 13939.0560 C 4 1 3 3 0 3 15430.2904 A 6 1 6 5 1 5 16378.8726 A 6 0 6 5 0 5 16535.4130 A 6 2 5 5 2 4 16554.2841 A 6 2 4 5 2 3 16575.5105 A 6 1 5 5 1 4 16724.8732 C 8 0 8 7 1 6 17055.0204 C 2 2 0 1 1 0 17796.3359 C 2 2 1 1 1 1 17853.4782 C 5 1 4 4 0 4 18337.4158 A 7 0 7 6 0 6 19281.9453 A 7 2 6 6 2 5 19311.5194 A 7 2 5 6 2 4 19345.3533 A 7 1 6 6 1 5 19509.5675 C 3 2 1 2 1 1 20500.6632 C 3 2 2 2 1 2 20670.8833 C 6 1 5 5 0 5 21277.0704 A 8 0 8 7 0 7 22024.3038 A 8 1 7 7 1 6 22292.9199 C 4 2 2 3 1 2 23179.6801 C 4 2 3 3 1 3 23517.0558 *********************************** * HOEES_Conformer I 3-13C Species * *********************************** Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 4 1 4 3 1 3 10980.6964 A 5 1 5 4 1 4 13724.4924 A 5 0 5 4 0 4 13867.0582 A 5 2 4 4 2 3 13879.7281 A 5 2 3 4 2 2 13893.6304 A 5 1 4 4 1 3 14031.5029 A 6 1 6 5 1 5 16467.3977 A 6 0 6 5 0 5 16632.6744 A 6 2 5 5 2 4 16654.1977 A 6 2 4 5 2 3 16678.4535 A 6 1 5 5 1 4 16835.5505 C 2 2 0 1 1 0 17705.3401 C 2 2 1 1 1 1 17766.0879 C 5 1 4 4 0 4 18408.5561 A 7 1 7 6 1 6 19209.2561 A 7 2 6 6 2 5 19427.8569 A 7 2 5 6 2 4 19466.5130 C 3 2 1 2 1 1 20423.0268 C 6 1 5 5 0 5 21377.0387 A 8 1 8 7 1 7 21949.9505 A 8 0 8 7 0 7 22150.8638 A 8 2 7 7 2 6 22200.5726 A 8 1 7 7 1 6 22439.5795 C 4 2 2 3 1 2 23114.0652 C 4 2 3 3 1 3 23472.3509 ********************************* * HOEES_Conformer I 34S Species * ********************************* Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) C 9 2 8 9 1 8 10784.8847 A 4 1 4 3 1 3 10994.8858 A 4 0 4 3 0 3 11112.0064 A 4 1 3 3 1 2 11240.4200 C 7 2 5 7 1 7 13095.0632 A 5 1 5 4 1 4 13742.2228 A 5 0 5 4 0 4 13884.6499 A 5 2 4 4 2 3 13897.3530 A 5 2 3 4 2 2 13911.2807 A 5 1 4 4 1 3 14049.0028 C 7 0 7 6 1 5 14689.4241 C 4 1 3 3 0 3 15474.1652 A 6 1 6 5 1 5 16488.6691 A 6 0 6 5 0 5 16653.7661 A 6 2 5 5 2 4 16675.3363 A 6 4 3 5 4 2 16681.9574 A 6 2 4 5 2 3 16699.6507 A 6 1 5 5 1 4 16856.5407 C 10 1 9 9 2 7 17059.4501 C 8 0 8 7 1 6 17205.5452 C 2 2 0 1 1 0 17668.3578 C 2 2 1 1 1 1 17729.0666 C 5 1 4 4 0 4 18411.1675 A 7 1 7 6 1 6 19234.0744 A 7 0 7 6 0 6 19418.7163 A 7 2 6 6 2 5 19452.5150 A 7 3 5 6 3 4 19463.9661 A 7 3 4 6 3 3 19464.5794 A 7 2 5 6 2 4 19491.2550 A 7 1 6 6 1 5 19662.8052 C 9 3 7 9 2 7 20069.0087 C 8 3 6 8 2 6 20127.1393 C 7 3 5 7 2 5 20168.0200 C 5 3 3 5 2 3 20212.3518 C 4 3 2 4 2 2 20221.9924 C 4 3 1 4 2 3 20232.5022 C 6 3 3 6 2 5 20244.4670 C 7 3 4 7 2 6 20256.5255 C 9 3 6 9 2 8 20300.5995 C 3 2 1 2 1 1 20389.6324 C 3 2 2 2 1 2 20570.3797 C 6 1 5 5 0 5 21383.0582 A 8 1 8 7 1 7 21978.2961 A 8 0 8 7 0 7 22178.9282 A 8 2 7 7 2 6 22228.7522 A 8 3 5 7 3 4 22246.8615 A 8 2 6 7 2 5 22286.5156 A 8 1 7 7 1 6 22467.5462 C 4 2 2 3 1 2 23084.2840 C 4 2 3 3 1 3 23442.2592 C 7 1 6 6 0 6 24392.0992 A 9 1 9 8 1 8 24721.2249 A 9 0 9 8 0 8 24933.9331 A 9 2 8 8 2 7 25003.9152 A 9 1 8 8 1 7 25270.4982 *********************************** * HOEES_Conformer I 5-13C Species * *********************************** Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 4 1 4 3 1 3 10958.8430 A 5 1 5 4 1 4 13697.3050 A 5 0 5 4 0 4 13833.4001 A 5 2 4 4 2 3 13844.7829 A 5 1 4 4 1 3 13989.0948 A 6 1 6 5 1 5 16434.9603 A 6 0 6 5 0 5 16593.0730 A 6 2 5 5 2 4 16612.3854 A 6 2 4 5 2 3 16634.1041 A 6 1 5 5 1 4 16784.8691 C 2 2 0 1 1 0 17808.0389 C 2 2 1 1 1 1 17865.8395 C 5 1 4 4 0 4 18388.4449 A 7 1 7 6 1 6 19171.6704 A 7 0 7 6 0 6 19348.9978 C 3 2 1 2 1 1 20521.4678 C 3 2 2 2 1 2 20693.5804 C 6 1 5 5 0 5 21339.9217 A 8 1 8 7 1 7 21907.3003 A 8 0 8 7 0 7 22100.6570 A 8 2 6 7 2 5 22196.9301 A 8 1 7 7 1 6 22372.7536 C 4 2 2 3 1 2 23209.3343 C 4 2 3 3 1 3 23550.4306 A 9 1 9 8 1 8 24641.7545 *********************************** * HOEES_Conformer I 6-13C Species * *********************************** Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 4 1 4 3 1 3 10787.6503 A 4 0 4 3 0 3 10900.3061 A 4 2 3 3 2 2 10906.3627 A 5 1 5 4 1 4 13483.3038 A 5 0 5 4 0 4 13620.5338 A 5 2 4 4 2 3 13632.0259 A 5 2 3 4 2 2 13644.5981 A 5 1 4 4 1 3 13777.5644 C 4 1 3 3 0 3 15328.8865 A 6 1 6 5 1 5 16178.1469 A 6 0 6 5 0 5 16337.5701 A 6 2 5 5 2 4 16357.0798 A 6 2 4 5 2 3 16379.0191 A 6 1 5 5 1 4 16531.0224 C 2 2 0 1 1 0 17802.7421 C 2 2 1 1 1 1 17861.0094 A 7 1 7 6 1 6 18872.0368 A 7 2 5 6 2 4 19116.3737 A 7 1 6 6 1 5 19283.3320 C 3 2 1 2 1 1 20473.1497 C 3 2 2 2 1 2 20646.7193 C 6 1 5 5 0 5 21116.6374 A 8 0 8 7 0 7 21759.7736 A 8 2 7 7 2 6 21804.8495 A 8 1 7 7 1 6 22034.2549 C 4 2 3 3 1 3 23461.7493 A 9 1 9 8 1 8 24256.4767 A 9 0 9 8 0 8 24463.9642 ************************************* * HOEES_Conformer II Normal Species * ************************************* Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) C 4 2 2 4 1 4 10777.0956 B 5 2 4 5 1 5 11016.7080 B 6 2 5 6 1 6 11353.0055 B 7 2 6 7 1 7 11747.3223 A 4 1 4 3 1 3 11938.1048 A 4 0 4 3 0 3 12134.6587 A 4 2 3 3 2 2 12160.1645 A 4 3 2 3 3 1 12169.1176 A 4 3 1 3 3 0 12169.3597 A 4 2 2 3 2 1 12186.2933 B 3 1 3 2 0 2 12191.2874 B 8 2 7 8 1 8 12200.0784 B 5 0 5 4 1 4 12264.0488 A 4 1 3 3 1 2 12373.6812 B 9 2 8 9 1 9 12711.4475 B 12 3 10 11 4 7 12801.8417 C 3 1 2 2 0 2 12845.2126 B 12 3 9 11 4 8 12994.4386 B 10 2 9 9 3 6 13073.3894 B 10 2 9 10 1 10 13281.2636 B 11 2 10 11 1 11 13908.9409 B 9 1 9 8 2 6 14067.2684 B 12 2 11 12 1 12 14593.4480 A 5 1 5 4 1 4 14917.3940 B 4 1 4 3 0 3 15018.9697 A 5 0 5 4 0 4 15148.3599 A 5 2 4 4 2 3 15196.2483 A 5 3 3 4 3 2 15212.9143 A 5 3 2 4 3 1 15213.7229 B 13 3 10 13 2 11 15216.3850 A 5 2 3 4 2 2 15248.1993 B 13 2 12 13 1 13 15333.2322 A 5 1 4 4 1 3 15461.1536 B 6 0 6 5 1 5 15496.0323 B 12 3 9 12 2 10 15583.7332 B 11 3 8 11 2 9 15915.0131 B 11 2 10 10 3 7 15941.9759 B 8 1 7 7 2 6 15988.0285 C 4 1 3 3 0 3 16108.4655 B 10 3 7 10 2 8 16200.7386 B 2 2 1 1 1 0 16212.8245 C 2 2 0 1 1 0 16215.4455 C 2 2 1 1 1 1 16321.8318 B 2 2 0 1 1 1 16324.4646 C 7 0 7 6 1 5 16454.4778 B 8 3 5 8 2 6 16619.6998 B 7 3 4 7 2 5 16755.5430 C 6 3 4 6 2 4 16846.2263 B 6 3 3 6 2 4 16849.5329 C 5 3 3 5 2 3 16908.4370 B 5 3 2 5 2 3 16909.5483 C 5 3 2 5 2 4 17000.7355 B 6 3 4 6 2 5 17027.3994 C 6 3 3 6 2 5 17030.7060 C 7 3 4 7 2 6 17078.4148 B 8 3 6 8 2 7 17132.1939 C 8 3 5 8 2 7 17150.2466 B 9 3 7 9 2 8 17217.9221 C 9 3 6 9 2 8 17253.8438 B 10 3 8 10 2 9 17331.9510 B 11 3 9 11 2 10 17478.8449 B 12 3 10 12 2 11 17663.0297 B 11 2 9 10 3 8 17687.0199 B 5 1 5 4 0 4 17801.7030 B 13 3 11 13 2 12 17888.6890 A 6 1 6 5 1 5 17893.4117 A 6 0 6 5 0 5 18149.3794 A 6 2 5 5 2 4 18229.7092 A 6 3 4 5 3 3 18257.4845 A 6 5 2 5 5 0 18259.2813 A 6 3 3 5 3 2 18259.6837 A 6 2 4 5 2 3 18319.6952 A 6 1 5 5 1 4 18544.4540 B 7 0 7 6 1 6 18738.7775 B 12 2 11 11 3 8 18753.9298 B 3 2 2 2 1 1 19144.8599 C 3 2 1 2 1 1 19157.9692 C 5 1 4 4 0 4 19434.9623 B 9 1 8 8 2 7 19459.6028 C 3 2 2 2 1 2 19471.8762 B 3 2 1 2 1 2 19484.9816 B 12 1 12 11 2 9 20075.4989 B 6 1 6 5 0 5 20546.7529 A 7 1 7 6 1 6 20865.7087 A 7 0 7 6 0 6 21136.1588 B 12 2 10 11 3 9 21137.6686 A 7 2 6 6 2 5 21260.0275 A 7 3 5 6 3 4 21302.8027 A 7 3 4 6 3 3 21307.7343 A 7 2 5 6 2 4 21401.7242 A 7 1 6 6 1 5 21622.5319 B 8 0 8 7 1 7 21981.0461 B 4 2 3 3 1 2 22022.0440 C 4 2 2 3 1 2 22061.2782 C 4 2 3 3 1 3 22675.9614 B 4 2 2 3 1 3 22715.1976 C 6 1 5 5 0 5 22831.0526 B 10 1 9 9 2 8 22963.6146 B 7 1 7 6 0 6 23263.0861 B 13 4 9 13 3 10 23440.0248 B 12 4 8 12 3 9 23541.6982 B 11 4 7 11 3 8 23615.1179 B 10 4 6 10 3 7 23666.3755 B 8 4 4 8 3 5 23722.6038 B 12 4 9 12 3 10 23724.9729 B 11 4 8 11 3 9 23726.9514 B 6 4 2 6 3 3 23742.3947 B 7 4 4 7 3 5 23743.7150 A 8 1 8 7 1 7 23833.9491 A 8 0 8 7 0 7 24107.9792 A 8 2 7 7 2 6 24286.7071 A 8 3 6 7 3 5 24348.7224 A 8 3 5 7 3 4 24358.5369 A 8 2 6 7 2 5 24494.3820 A 8 1 7 7 1 6 24694.2328 B 5 2 4 4 1 3 24844.6111 C 5 2 3 4 1 3 24935.7924 B 9 0 9 8 1 8 25212.2562 ************************************ * HOEES_Conformer II 2-13C Species * ************************************ Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 5 1 5 4 1 4 14777.3945 B 4 1 4 3 0 3 14876.5035 A 5 0 5 4 0 4 15011.0440 A 5 2 4 4 2 3 15060.6961 A 5 2 3 4 2 2 15114.6783 A 5 1 4 4 1 3 15329.6580 B 2 2 1 1 1 0 16080.1258 B 2 2 0 1 1 1 16193.5765 B 6 3 3 6 2 4 16715.0159 B 8 3 6 8 2 7 17008.0928 B 5 1 5 4 0 4 17628.4967 A 6 1 6 5 1 5 17725.1760 A 6 0 6 5 0 5 17983.5676 A 6 2 5 5 2 4 18066.8719 A 6 3 4 5 3 3 18095.5535 A 6 3 3 5 3 2 18097.8913 A 6 2 4 5 2 3 18160.3423 A 6 1 5 5 1 4 18386.3511 B 7 0 7 6 1 6 18582.3406 B 3 2 2 2 1 1 18983.3742 B 6 1 6 5 0 5 20342.6326 A 7 1 7 6 1 6 20669.1372 A 7 0 7 6 0 6 20941.4017 A 7 2 6 6 2 5 21069.8133 A 7 3 5 6 3 4 21114.0300 A 7 3 4 6 3 3 21119.2760 A 7 2 5 6 2 4 21216.8987 A 7 1 6 6 1 5 21437.6342 B 4 2 3 3 1 2 21830.8963 B 4 2 2 3 1 3 22535.8623 A 8 1 8 7 1 7 23608.9304 A 8 0 8 7 0 7 23883.8864 A 8 2 7 7 2 6 24069.0028 A 8 2 6 7 2 5 24284.3809 A 8 1 7 7 1 6 24482.2922 ************************************ * HOEES_Conformer II 3-13C Species * ************************************ Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 4 0 4 3 0 3 12101.8834 A 4 2 3 3 2 2 12125.4556 A 5 1 5 4 1 4 14887.4839 B 4 1 4 3 0 3 14962.8977 A 5 0 5 4 0 4 15108.9030 A 5 2 4 4 2 3 15153.1352 A 5 2 3 4 2 2 15201.0042 A 5 1 4 4 1 3 15405.7905 B 2 2 1 1 1 0 16059.1512 B 2 2 0 1 1 1 16165.4731 B 5 3 2 5 2 3 16683.5160 B 5 1 5 4 0 4 17748.5021 A 6 1 6 5 1 5 17858.0290 A 6 0 6 5 0 5 18104.1706 A 6 2 5 5 2 4 18178.3637 A 6 1 5 5 1 4 18478.6770 B 3 2 2 2 1 1 18987.5812 B 6 1 6 5 0 5 20497.6300 A 7 1 7 6 1 6 20825.0956 A 7 0 7 6 0 6 21086.1785 A 7 2 6 6 2 5 21200.6664 A 7 2 5 6 2 4 21331.4549 A 7 1 6 6 1 5 21546.7451 B 4 2 2 3 1 3 22523.1085 B 7 1 7 6 0 6 23218.5589 A 8 1 8 7 1 7 23788.3594 A 8 0 8 7 0 7 24054.1709 A 8 2 6 7 2 5 24411.5230 A 8 1 7 7 1 6 24608.9343 ********************************** * HOEES_Conformer II 34S Species * ********************************** Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) B 5 2 4 5 1 5 10817.7244 A 4 1 4 3 1 3 11876.2066 A 4 0 4 3 0 3 12084.6277 A 4 2 3 3 2 2 12114.3541 A 4 2 2 3 2 1 12145.1118 A 4 1 3 3 1 2 12342.8825 A 5 1 5 4 1 4 14839.2439 B 4 1 4 3 0 3 14849.3552 A 5 0 5 4 0 4 15082.4812 A 5 2 4 4 2 3 15138.4185 A 5 2 3 4 2 2 15199.5022 A 5 1 4 4 1 3 15421.7104 B 6 0 6 5 1 5 15544.1767 B 2 2 1 1 1 0 15927.1713 B 2 2 0 1 1 1 16047.0732 B 7 3 4 7 2 5 16285.4414 B 6 3 3 6 2 4 16395.4234 B 5 3 2 5 2 3 16466.1594 B 4 3 1 4 2 2 16507.0694 B 3 3 0 3 2 1 16527.3603 B 5 3 3 5 2 4 16572.0067 B 6 3 4 6 2 5 16604.0417 B 7 3 5 7 2 6 16653.4985 B 8 3 6 8 2 7 16725.2619 B 5 1 5 4 0 4 17603.9733 A 6 1 6 5 1 5 17798.5527 A 6 0 6 5 0 5 18065.6766 A 6 2 5 5 2 4 18159.4790 A 6 3 4 5 3 3 18191.5121 A 6 3 3 5 3 2 18194.3578 A 6 2 4 5 2 3 18265.0938 A 6 1 5 5 1 4 18495.6671 B 7 0 7 6 1 6 18778.2539 B 3 2 2 2 1 1 18840.0369 B 3 2 1 2 1 2 19205.8812 B 6 1 6 5 0 5 20320.0487 A 7 1 7 6 1 6 20753.6544 A 7 0 7 6 0 6 21032.6279 A 7 2 6 6 2 5 21176.9536 A 7 5 3 6 5 2 21224.5315 A 7 3 5 6 3 4 21226.4123 A 7 3 4 6 3 3 21232.7932 A 7 2 5 6 2 4 21342.7771 A 7 1 6 6 1 5 21563.5126 B 4 2 3 3 1 2 21694.0824 B 8 0 8 7 1 7 22007.4679 B 4 2 2 3 1 3 22440.9564 B 7 1 7 6 0 6 23008.0304 A 8 1 8 7 1 7 23704.2074 A 8 0 8 7 0 7 23982.8723 A 8 2 7 7 2 6 24190.2758 A 8 3 6 7 3 5 24262.0392 A 8 3 5 7 3 4 24274.7247 A 8 2 6 7 2 5 24432.3081 B 5 2 4 4 1 3 24489.6164 ************************************ * HOEES_Conformer II 5-13C Species * ************************************ Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 4 0 4 3 0 3 12042.4950 A 5 1 5 4 1 4 14811.6014 B 4 1 4 3 0 3 14928.1088 A 5 0 5 4 0 4 15034.5790 A 5 2 4 4 2 3 15079.0359 A 5 2 3 4 2 2 15127.1529 A 5 1 4 4 1 3 15333.4099 B 2 2 1 1 1 0 16113.0416 B 2 2 0 1 1 1 16220.0744 B 5 1 5 4 0 4 17697.2171 A 6 1 6 5 1 5 17766.9434 A 6 0 6 5 0 5 18014.8448 A 6 2 5 5 2 4 18089.4226 A 6 3 4 5 3 3 18115.3112 A 6 2 4 5 2 3 18172.8266 A 6 1 5 5 1 4 18391.7808 B 7 0 7 6 1 6 18567.0418 B 6 1 6 5 0 5 20429.5873 A 7 1 7 6 1 6 20718.7991 A 7 0 7 6 0 6 20981.7863 A 7 2 6 6 2 5 21096.8777 A 7 3 4 6 3 3 21141.1275 A 7 2 5 6 2 4 21228.3401 A 7 1 6 6 1 5 21445.3119 B 4 2 3 3 1 2 21886.2242 B 4 2 2 3 1 3 22550.0205 A 8 1 8 7 1 7 23666.8325 A 8 2 6 7 2 5 24293.8672 A 8 1 7 7 1 6 24492.9387 ************************************ * HOEES_Conformer II 6-13C Species * ************************************ Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) A 5 1 5 4 1 4 14622.6100 B 4 1 4 3 0 3 14780.7324 A 5 0 5 4 0 4 14851.8766 A 5 2 4 4 2 3 14899.0757 A 5 2 3 4 2 2 14950.2200 B 6 0 6 5 1 5 15139.8052 A 5 1 4 4 1 3 15161.7426 B 2 2 1 1 1 0 16079.4676 B 5 1 5 4 0 4 17506.1046 A 6 1 6 5 1 5 17539.7783 A 6 0 6 5 0 5 17794.0273 A 6 2 5 5 2 4 17873.1852 A 6 3 4 5 3 3 17900.6011 A 6 3 3 5 3 2 17902.7456 A 6 2 4 5 2 3 17961.7883 A 6 1 5 5 1 4 18185.2894 B 3 2 2 2 1 1 18952.9837 B 6 1 6 5 0 5 20194.0082 A 7 1 7 6 1 6 20453.2865 A 7 0 7 6 0 6 20722.1311 A 7 2 6 6 2 5 20844.1951 A 7 2 5 6 2 4 20983.7473 A 7 1 6 6 1 5 21203.6976 B 4 2 2 3 1 3 22459.1087 B 7 1 7 6 0 6 22853.2673 A 8 1 8 7 1 7 23362.7888 A 8 0 8 7 0 7 23635.4694 A 8 2 7 7 2 6 23811.6230 A 8 1 7 7 1 6 24215.8382 B 5 2 4 4 1 3 24537.1182 ************************************** * HOEES_Conformer III Normal Species * ************************************** Type J" Ka" Kc" J' Ka' Kc' Frequency (MHz) C 6 2 4 6 1 6 10855.3746 A 4 1 4 3 1 3 12020.7177 A 4 0 4 3 0 3 12190.1077 A 4 2 3 3 2 2 12208.9475 A 4 2 2 3 2 1 12228.7560 A 4 1 3 3 1 2 12391.4780 C 3 1 2 2 0 2 12679.8988 C 6 0 6 5 1 4 14251.5313 A 5 1 5 4 1 4 15022.1299 A 5 0 5 4 0 4 15222.6291 A 5 2 4 4 2 3 15258.3926 A 5 3 3 4 3 2 15270.1973 A 5 2 3 4 2 2 15297.8144 A 5 1 4 4 1 3 15485.0187 C 2 2 0 1 1 0 15789.4335 C 2 2 1 1 1 1 15880.2476 C 4 1 3 3 0 3 15921.7240 C 7 3 5 7 2 5 16037.4443 C 5 3 3 5 2 3 16162.3969 C 5 3 2 5 2 4 16232.3009 C 6 3 3 6 2 5 16253.8829 C 7 0 7 6 1 5 16933.5306 A 6 1 6 5 1 5 18021.1846 A 6 0 6 5 0 5 18245.5411 A 6 2 5 5 2 4 18305.9765 A 6 3 4 5 3 3 18326.0799 A 6 3 3 5 3 2 18327.5565 A 6 2 4 5 2 3 18374.3922 A 6 1 5 5 1 4 18575.5340 C 3 2 1 2 1 1 18757.4063 C 5 1 4 4 0 4 19216.6350 A 7 1 7 6 1 6 21017.5401 A 7 0 7 6 0 6 21257.5294 A 7 2 6 6 2 5 21351.3455 A 7 3 4 6 3 3 21386.0621 A 7 2 5 6 2 4 21459.3821 A 7 1 6 6 1 5 21662.2778 C 4 2 2 3 1 2 21690.5707 C 4 2 3 3 1 3 22217.4593 C 6 1 5 5 0 5 22569.5380 A 8 1 8 7 1 7 24010.9523 A 8 0 8 7 0 7 24257.8341 A 8 2 7 7 2 6 24394.1383 A 8 3 6 7 3 5 24440.1244 A 8 3 5 7 3 4 24446.7318 A 8 2 6 7 2 5 24553.1240 C 5 2 3 4 1 3 24596.9070 A 8 1 7 7 1 6 24744.4240 //