ASFIT version 29.V.2015 _______________________________________________________________________________ Trichloroethylene, 35Cl 37Cl C=C 37Cl H, 35Cl trans to H _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3902.5151273026840499369 +- 0.0582495225457575413 B = 1453.0674196877623671753 +- 0.0097110700770455961 C = 1058.0849695354536379455 +- 0.0003630599163315823 DJ = 0.0000839149918010154 +- 0.0000000241417517789 DJK = 0.0011544612735812918 +- 0.0000015134797037572 DK = 0.0019097120478323148 +- 0.0000249567722190664 dJ = 0.0000185300000000000 dK = 0.0006149000000000000 Deviation of fit = 0.038139 Weighted deviation of fit = 0.762786 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 77 1 77 76 0 76 163917.8910 -0.0488 0.0500 2. 76 2 75 75 1 74 163921.8000 0.0037 0.0500 3. 75 3 73 74 2 72 163926.6210 -0.0058 0.0500 4. 73 5 69 72 4 68 163945.1400 -0.0328 0.0500 5. 72 6 67 71 5 66 163963.3150 0.0048 0.0500 6. 71 7 65 70 6 64 163991.8130 0.0053 0.0500 7. 70 8 63 69 7 62 164035.8420 0.0109 0.0500 8. 69 9 61 68 8 60 164103.0390 0.0070 0.0500 9. 66 12 55 65 11 54 164616.7850 0.0095 0.0500 10. 78 1 78 77 0 77 166030.7010 0.0124 0.0500 11. 77 2 76 76 1 75 166034.5500 0.0251 0.0500 12. 76 3 74 75 2 73 166039.3180 0.0300 0.0500 13. 75 4 72 74 3 71 166046.2930 -0.0080 0.0500 14. 74 5 70 73 4 69 166057.3300 -0.0244 0.0500 15. 73 6 68 72 5 67 166074.9580 0.0543 0.0500 16. 72 7 66 71 6 65 166102.3370 -0.0378 0.0500 17. 71 8 64 70 7 63 166144.6700 0.0135 0.0500 18. 70 9 62 69 8 61 166208.8500 -0.0805 0.0500 19. 79 1 79 78 0 78 168143.3450 -0.0041 0.0500 20. 78 2 77 77 1 76 168147.1830 0.0171 0.0500 21. 77 3 75 76 2 74 168151.8600 -0.0040 0.0500 22. 76 4 73 75 3 72 168158.7160 -0.0080 0.0500 23. 75 5 71 74 4 70 168169.4710 -0.0003 0.0500 24. 74 6 69 73 5 68 168186.4060 -0.0545 0.0500 25. 73 7 67 72 6 66 168213.0040 0.0448 0.0500 26. 72 8 65 71 7 64 168253.5770 -0.0225 0.0500 27. 71 9 63 70 8 62 168315.0850 -0.0486 0.0500 28. 87 1 87 86 0 86 185041.3240 0.0009 0.0500 29. 86 2 85 85 1 84 185044.9740 -0.0285 0.0500 30. 85 3 83 84 2 82 185049.2420 -0.0097 0.0500 31. 84 4 81 83 3 80 185055.0820 0.0062 0.0500 32. 83 5 79 82 4 78 185063.8410 0.0538 0.0500 33. 82 6 77 81 5 76 185077.1320 0.0158 0.0500 34. 81 7 75 80 6 74 185097.3980 0.0242 0.0500 35. 80 8 73 79 7 72 185127.7560 0.0606 0.0500 36. 79 9 71 78 8 70 185172.4990 0.0798 0.0500 37. 77 11 67 76 10 66 185332.5680 0.0106 0.0500 38. 76 12 65 75 11 64 185470.8300 0.0108 0.0500 39. 94 1 94 93 0 93 199821.9670 0.0603 0.0500 40. 91 4 88 90 3 87 199834.5140 -0.0329 0.0500 41. 90 5 86 89 4 85 199841.8790 -0.0419 0.0500 42. 89 6 84 88 5 83 199852.8670 -0.0444 0.0500 43. 87 8 80 86 7 79 199893.4500 0.0400 0.0500 44. 86 9 78 85 8 77 199928.4650 0.0830 0.0500 45. 96 1 96 95 0 95 204044.0130 0.0216 0.0500 46. 95 2 94 94 1 93 204047.4870 -0.0594 0.0500 47. 93 4 90 92 3 89 204056.3680 0.0152 0.0500 48. 90 7 84 89 6 83 204089.2930 -0.0001 0.0500 49. 89 8 82 88 7 81 204111.9600 -0.0016 0.0500 50. 88 9 80 87 8 79 204144.6600 -0.0420 0.0500 51. 87 10 78 86 9 77 204191.3370 -0.0470 0.0500 52. 85 12 74 84 11 73 204350.0850 -0.0373 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.038139 52 Distinct lines in fit Sigma.w = 0.762786 46 Degrees of freedom A /MHz 3902.515(58) LJK /mHz 0.0 B /MHz 1453.0674(97) LKKJ/mHz 0.0 C /MHz 1058.08496(36) LK /mHz 0.0 DJ /kHz 0.083914(24) lJ /mHz 0.0 DJK /kHz 1.1544(15) lJK /mHz 0.0 DK /kHz 1.909(24) lKJ /mHz 0.0 dJ /kHz 0.01853 lK /mHz 0.0 dK /kHz 0.6149 PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz 0.0 PKJ /microHz 0.0 HK / Hz 0.0 PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.0 pJJK /microHz 0.0 LJ /mHz 0.0 pJK /microHz 0.0 LJJK/mHz 0.0 pKKJ /microHz 0.0 pK /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK A 1.0000 B -0.9382 1.0000 C 0.1077 -0.3802 1.0000 DJ 0.1898 -0.4433 0.9675 1.0000 DJK -0.6085 0.7817 -0.5533 -0.6777 1.0000 DK 0.6432 -0.4463 -0.2946 -0.1281 -0.4118 1.0000 Mean value of |C.ij|, i.ne.j = 0.5048 Mean value of C.ij, i.ne.j = -0.1461 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 9. 66 12 55 65 11 54 164616.7850 0.0095 0.9199 mean of all values = 0.1154 WORST FITTING LINES (line number=(o-c)/error): 44= 1.7 18= -1.6 36= 1.6 35= 1.2 39= 1.2 46= -1.2 24= -1.1 _______________________________________________________________________________