ASFIT version 29.V.2015 _______________________________________________________________________________ Trichloroethyelene, 37Cl 37Cl C=C 35Cl H _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3765.8026220546421427571 +- 0.0397149785977743489 B = 1496.2698309591160068521 +- 0.0076090283163600253 C = 1070.0407410973396054032 +- 0.0003396626695065091 DJ = 0.0000874960929938288 +- 0.0000000228671388098 DJK = 0.0011650786007178964 +- 0.0000011789262184708 DK = 0.0016527525128414461 +- 0.0000195060506607307 dJ = 0.0000199300000000000 dK = 0.0006185000000000000 Deviation of fit = 0.038393 Weighted deviation of fit = 0.767861 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 76 1 76 75 0 75 163632.8820 -0.0565 0.0500 2. 75 2 74 74 1 73 163636.7830 0.0408 0.0500 3. 74 3 72 73 2 71 163641.3260 -0.0025 0.0500 4. 73 4 70 72 3 69 163647.8710 -0.0065 0.0500 5. 72 5 68 71 4 67 163658.0180 0.0398 0.0500 6. 71 6 66 70 5 65 163673.7400 -0.0563 0.0500 7. 70 7 64 69 6 63 163698.3050 -0.0251 0.0500 8. 69 8 62 68 7 61 163735.8300 0.0147 0.0500 9. 68 9 60 67 8 59 163792.3900 -0.0021 0.0500 10. 67 10 58 66 9 57 163877.2850 0.0131 0.0500 11. 77 1 77 76 0 76 165769.6320 0.0014 0.0500 12. 76 2 75 75 1 74 165773.4340 0.0181 0.0500 13. 75 3 73 74 2 72 165777.9590 0.0175 0.0500 14. 74 4 71 73 3 70 165784.3190 -0.0301 0.0500 15. 73 5 69 72 4 68 165794.1670 -0.0017 0.0500 16. 72 6 67 71 5 66 165809.4790 0.0030 0.0500 17. 70 8 63 69 7 62 165869.1390 -0.0003 0.0500 18. 69 9 61 68 8 60 165923.2570 -0.0226 0.0500 19. 68 10 59 67 9 58 166004.2060 0.0770 0.0500 20. 67 11 57 66 10 56 166124.9600 -0.0665 0.0500 21. 65 13 53 64 12 52 166606.3800 -0.0163 0.0500 22. 78 1 78 77 0 77 167906.2420 0.0078 0.0500 23. 77 2 76 76 1 75 167909.9920 -0.0096 0.0500 24. 76 3 74 75 2 73 167914.4910 0.0224 0.0500 25. 75 4 72 74 3 71 167920.7310 -0.0093 0.0500 26. 74 5 70 73 4 69 167930.3190 0.0279 0.0500 27. 73 6 68 72 5 67 167945.0840 -0.0280 0.0500 28. 72 7 66 71 6 65 167967.9160 -0.0138 0.0500 29. 71 8 64 70 7 63 168002.5590 0.0098 0.0500 30. 70 9 62 69 8 61 168054.4170 0.0115 0.0500 31. 69 10 60 68 9 59 168131.5600 0.0544 0.0500 32. 68 11 58 67 10 57 168246.1120 -0.0363 0.0500 33. 67 12 56 66 11 55 168418.7100 0.0771 0.0500 34. 86 1 86 85 0 85 184995.7630 0.0255 0.0500 35. 85 2 84 84 1 83 184999.4180 0.0393 0.0500 36. 84 3 82 83 2 81 185003.4160 -0.0245 0.0500 37. 83 4 80 82 3 79 185008.8150 0.0248 0.0500 38. 82 5 78 81 4 77 185016.5300 -0.0202 0.0500 39. 81 6 76 80 5 75 185028.1610 -0.0249 0.0500 40. 80 7 74 79 6 73 185045.6120 -0.0203 0.0500 41. 79 8 72 78 7 71 185071.5200 0.0401 0.0500 42. 78 9 70 77 8 69 185109.2060 -0.0490 0.0500 43. 77 10 68 76 9 67 185163.8390 -0.0218 0.0500 44. 76 11 66 75 10 65 185242.2510 -0.0481 0.0500 45. 93 1 93 92 0 92 199943.8400 -0.0434 0.0500 46. 92 2 91 91 1 90 199947.4690 0.0359 0.0500 47. 90 4 87 89 3 86 199955.9590 0.0254 0.0500 48. 89 5 85 88 4 84 199962.4650 -0.0474 0.0500 49. 86 8 79 85 7 78 200006.7650 0.0167 0.0500 50. 85 9 77 84 8 76 200036.3650 0.0705 0.0500 51. 84 10 75 83 9 74 200078.2840 0.0167 0.0500 52. 83 11 73 82 10 72 200137.2670 -0.0771 0.0500 53. 95 1 95 94 0 94 204213.8410 0.0033 0.0500 54. 93 3 91 92 2 90 204221.0140 -0.0544 0.0500 55. 92 4 89 91 3 88 204225.6560 0.0204 0.0500 56. 90 6 85 89 5 84 204241.0800 0.0550 0.0500 57. 89 7 83 88 6 82 204254.2980 -0.0303 0.0500 58. 88 8 81 87 7 80 204273.6070 -0.0255 0.0500 59. 85 11 75 84 10 74 204395.3070 0.0769 0.0500 60. 84 12 73 83 11 72 204471.5460 -0.0151 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.038393 60 Distinct lines in fit Sigma.w = 0.767861 54 Degrees of freedom A /MHz 3765.802(39) LJK /mHz 0.0 B /MHz 1496.2698(76) LKKJ/mHz 0.0 C /MHz 1070.04074(33) LK /mHz 0.0 DJ /kHz 0.087496(22) lJ /mHz 0.0 DJK /kHz 1.1650(11) lJK /mHz 0.0 DK /kHz 1.652(19) lKJ /mHz 0.0 dJ /kHz 0.01993 lK /mHz 0.0 dK /kHz 0.6185 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 -0.9160 1.0000 C 0.0623 -0.3787 1.0000 DJ 0.1551 -0.4434 0.9622 1.0000 DJK -0.5913 0.7659 -0.4997 -0.6485 1.0000 DK 0.5919 -0.3266 -0.3605 -0.1758 -0.3815 1.0000 Mean value of |C.ij|, i.ne.j = 0.4840 Mean value of C.ij, i.ne.j = -0.1456 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 21. 65 13 53 64 12 52 166606.3800 -0.0163 0.8726 mean of all values = 0.1000 WORST FITTING LINES (line number=(o-c)/error): 52= -1.5 33= 1.5 19= 1.5 59= 1.5 50= 1.4 20= -1.3 1= -1.1 _______________________________________________________________________________