ASFIT version 1.XII.2010 _______________________________________________________________________________ Trichloroethyelene, 37Cl 35Cl C=C 35Cl H, 37Cl is cis to H _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3911.1954792783058110217 +- 0.0037564332456243472 B = 1496.8651879177859882475 +- 0.0026225715107362157 C = 1081.7941742524019446137 +- 0.0001638712393196854 DJ = 0.0000862227907635679 +- 0.0000001226409991594 DJK = 0.0012069207961205733 +- 0.0000014090476546320 DK = 0.0017287075010096332 +- 0.0000038912239581930 dJ = 0.0000190860509118198 +- 0.0000000629702446565 dK = 0.0006367006488337715 +- 0.0000012375028250461 HJK = 0.0000000009805100566 +- 0.0000000002558263737 HKJ = -0.0000000033956056328 +- 0.0000000006671068694 HK = 0.0000000055955473390 +- 0.0000000010314364249 hJK = 0.0000000004371779818 +- 0.0000000001235879415 hK = 0.0000000065948389958 +- 0.0000000008434620128 Deviation of fit = 0.046046 Weighted deviation of fit = 0.910904 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 75 1 75 74 0 74 163270.2650 0.0073 0.0500 2. 74 2 73 73 1 72 163274.2170 0.0155 0.0500 3. 73 3 71 72 2 70 163279.1320 0.0106 0.0500 4. 72 4 69 71 3 68 163286.4090 0.0094 0.0500 5. 71 5 67 70 4 66 163297.9500 0.0300 0.0500 6. 70 6 65 69 5 64 163316.2900 0.0033 0.0500 7. 69 7 63 68 6 62 163345.1940 0.0283 0.0500 8. 68 8 61 67 7 60 163389.8350 -0.0050 0.0500 9. 67 9 59 66 8 58 163458.1460 -0.0172 0.0500 10. 66 10 57 65 9 56 163562.2880 -0.0335 0.0500 11. 65 10 55 64 11 54 163721.7770 0.0649 0.0500 12. 76 1 76 75 0 75 165430.5060 -0.0094 0.0500 13. 75 2 74 74 1 73 165434.4130 -0.0258 0.0500 14. 74 3 72 73 2 71 165439.2490 -0.0404 0.0500 15. 73 4 70 72 3 69 165446.3580 -0.0448 0.0500 16. 72 5 68 71 4 67 165457.5890 -0.0024 0.0500 17. 71 6 66 70 5 65 165475.3080 -0.0392 0.0500 18. 70 7 64 69 6 63 165503.1720 0.0144 0.0500 19. 69 8 62 68 7 61 165545.9660 -0.0475 0.0500 20. 68 9 60 67 8 59 165611.2990 0.0275 0.0500 21. 92 1 92 91 0 91 199981.9190 0.0535 0.0500 22. 91 2 90 90 1 89 199985.5530 0.0182 0.0500 23. 90 3 88 89 2 87 199989.5300 -0.0098 0.0500 24. 89 4 86 88 3 85 199994.7280 0.0148 0.0500 25. 88 5 84 87 4 83 200002.1190 0.0016 0.0500 26. 87 6 82 86 5 81 200013.1630 0.0433 0.0500 27. 86 7 80 85 6 79 200029.5040 0.0057 0.0500 28. 85 8 78 84 7 77 200053.5560 -0.0392 0.0500 29. 84 9 76 83 8 75 200088.5530 0.0105 0.0500 30. 83 10 74 82 9 73 200138.6410 0.0332 0.0500 31. 82 11 72 81 10 71 200209.7480 0.0051 0.0500 32. 81 12 70 80 11 69 200310.4800 -0.0188 0.0500 33. 80 13 68 79 12 67 200453.6080 -0.0474 0.0500 34. 78 15 64 77 14 63 200967.1810 -0.0421 0.0500 35. 78 14 64 77 15 63 200955.6320 0.0402 0.0500 36. 93 1 93 92 0 92 202140.4010 -0.0666 0.0500 37. 92 2 91 91 1 90 202144.1270 0.0026 0.0500 38. 91 3 89 90 2 88 202148.1090 0.0204 0.0500 39. 90 4 87 89 3 86 202153.1800 0.0080 0.0500 40. 89 5 85 88 4 84 202160.4340 0.0276 0.0500 41. 88 6 83 87 5 82 202171.1990 0.0829 0.0500 42. 87 7 81 86 6 80 202187.0030 -0.0137 0.0500 43. 86 8 79 85 7 78 202210.3760 0.0168 0.0500 44. 85 9 77 84 8 76 202244.2310 0.0906 0.0500 45. 84 10 75 83 9 74 202292.3770 -0.0456 0.0500 46. 83 11 73 82 10 72 202360.8460 0.0088 0.0500 47. 82 12 71 81 11 70 202457.4130 -0.0016 0.0500 48. 95 1 95 94 0 94 206457.3630 0.0156 0.0500 49. 94 2 93 93 1 92 206460.9910 0.0111 0.0500 50. 93 3 91 92 2 90 206464.8830 0.0172 0.0500 51. 92 4 89 91 3 88 206469.7660 -0.0106 0.0500 52. 91 5 87 90 4 86 206476.6860 -0.0019 0.0500 53. 90 6 85 89 5 84 206486.8770 0.0340 0.0500 54. 89 7 83 88 6 82 206501.8160 -0.0264 0.0500 55. 85 15 70 84 16 69 218210.4290 -0.0489 0.0500 56. 85 16 70 84 15 69 218213.1780 -0.0034 0.0500 57. 103 1 103 102 0 102 223720.3920 0.0215 0.0500 58. 102 2 101 101 1 100 223723.9050 -0.0115 0.0500 59. 101 3 99 100 2 98 223727.4380 -0.0854 0.0500 60. 100 4 97 99 3 96 223731.8120 -0.0190 0.0500 61. 99 5 95 98 4 94 223737.6030 -0.0275 0.0500 62. 98 6 93 97 5 92 223745.9110 0.0036 0.0500 63. 97 7 91 96 6 90 223757.8710 -0.0283 0.0500 64. 95 9 87 94 8 86 223799.6940 -0.0522 0.0500 65. 94 10 85 93 9 84 223834.2000 -0.0227 0.0500 66. 93 11 83 92 10 82 223882.0280 -0.0189 0.0500 67. 92 12 81 91 11 80 223947.8940 0.0508 0.0500 68. 91 13 79 90 12 78 224037.9610 -0.0072 0.0500 69. 140 1 140 139 0 139 303453.2520 0.0192 0.0500 70. 139 2 138 138 1 137 303456.5170 0.0035 0.0500 71. 137 4 134 136 3 133 303461.8570 0.0931 0.0500 72. 136 5 132 135 4 131 303464.4180 -0.0327 0.0500 73. 134 7 128 133 6 127 303472.2160 0.0322 0.0500 74. 131 10 122 130 9 121 303498.9970 0.1048 0.0500 75. 129 12 118 128 11 117 303536.7680 -0.0720 0.0500 76. 127 14 114 126 13 113 303603.0790 0.0853 0.0500 77. 126 15 112 125 14 111 303651.4360 0.0360 0.0500 78. 124 17 108 123 16 107 303792.7430 -0.0110 0.0500 79. 123 18 106 122 17 105 303893.5400 -0.0672 0.0500 80. 122 19 104 121 18 103 304021.9700 0.1051 0.0500 81. 120 21 100 119 20 99 304394.5660 0.0436 0.0500 82. 142 2 141 141 1 140 309912.3190 -0.0705 0.0500 83. 134 10 125 133 9 124 309951.4720 -0.0555 0.0500 84. 133 11 123 132 10 122 309966.3870 -0.0481 0.0500 85. 127 17 111 126 16 110 310221.5350 -0.0473 0.0500 86. 126 18 109 125 17 108 310313.6490 -0.0617 0.0500 ! ! R-type, band-II^- ! 87. 26 26 1 25 25 0 200565.3770 0.0187 0.0500 88. 28 25 4 27 24 3 200533.5470 -0.0330 0.0500 89. 27 26 2 26 25 1 203154.4970 -0.0109 0.0500 90. 29 29 1 28 28 0 223952.5250 -0.0508 0.0500 91. 31 28 4 30 27 3 223922.4330 -0.0331 0.0500 92. 33 27 7 32 26 6 223888.9440 0.0046 0.0500 93. 39 24 16 38 23 15 223722.0820 0.0651 0.0500 94. 38 36 3 37 35 2 283614.2530 0.0294 0.0500 95. 40 35 6 39 34 5 283587.5560 0.0703 0.0500 96. 28 26 3 27 25 2 205743.4310 0.0758 0.1000 97. 40 39 2 39 38 1 304346.5640 0.0221 0.0500 98. 42 38 5 41 37 4 304322.5380 -0.0300 0.0500 99. 44 37 8 43 36 7 304295.7890 -0.0168 0.0500 100. 46 36 11 45 35 10 304264.4910 -0.0650 0.0500 101. 48 35 14 47 34 13 304226.4270 -0.0368 0.0500 102. 50 34 17 49 33 16 304178.3060 0.0082 0.0500 103. 52 33 20 51 32 19 304115.7000 0.0531 0.0500 104. 54 32 23 53 31 22 304032.5410 0.0461 0.0500 105. 56 31 26 55 30 25 303920.5840 -0.0321 0.0500 106. 58 30 29 57 29 28 303768.7760 0.0856 0.0500 107. 60 29 32 59 28 31 303560.8630 -0.1098 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.046046 107 Distinct lines in fit Sigma.w = 0.910904 94 Degrees of freedom A /MHz 3911.1954(37) LJK /mHz 0.0 B /MHz 1496.8651(26) LKKJ/mHz 0.0 C /MHz 1081.79417(16) LK /mHz 0.0 DJ /kHz 0.08622(12) lJ /mHz 0.0 DJK /kHz 1.2069(14) lJK /mHz 0.0 DK /kHz 1.7287(38) lKJ /mHz 0.0 dJ /kHz 0.019086(62) lK /mHz 0.0 dK /kHz 0.6367(12) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.00098(25) PJK /microHz 0.0 HKJ / Hz -0.00339(66) PKJ /microHz 0.0 HK / Hz 0.0055(10) PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.00043(12) pJ /microHz 0.0 hK / Hz 0.00659(84) 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 dJ dK A 1.0000 B -0.2044 1.0000 C -0.0659 -0.3022 1.0000 DJ -0.1800 0.6964 -0.5258 1.0000 DJK 0.2900 0.4722 -0.0948 0.0993 1.0000 DK 0.9026 -0.4028 -0.0088 -0.2482 -0.1307 1.0000 dJ -0.1764 0.6929 -0.5569 0.9990 0.0934 -0.2421 1.0000 dK 0.1136 0.4402 -0.6397 0.7603 0.4932 -0.1264 0.7638 1.0000 HJK -0.0318 0.5102 -0.2392 0.4599 0.7048 -0.3462 0.4499 0.6948 HKJ 0.5627 -0.1633 0.0240 -0.3164 0.2509 0.4831 -0.3076 -0.0849 HK 0.7978 -0.2629 -0.0234 -0.1061 -0.1135 0.8923 -0.1049 -0.0507 hJK -0.0285 0.4643 -0.3381 0.5202 0.6483 -0.3246 0.5138 0.7761 hK 0.2696 0.2003 -0.0771 -0.0068 0.8719 -0.0966 -0.0156 0.4951 HJK HKJ HK hJK hK HJK 1.0000 HKJ -0.4518 1.0000 HK -0.0559 0.0764 1.0000 hJK 0.9866 -0.4572 -0.0452 1.0000 hK 0.8250 -0.0289 0.0332 0.7855 1.0000 Mean value of |C.ij|, i.ne.j = 0.3602 Mean value of C.ij, i.ne.j = 0.1555 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 10 <0.05 ********** 10 <0.10 ********** 6 <0.15 ****** 3 <0.20 *** 5 <0.25 ***** 4 <0.30 **** 6 <0.35 ****** 0 <0.40 3 <0.45 *** 8 <0.50 ******** 4 <0.55 **** 2 <0.60 ** 2 <0.65 ** 3 <0.70 *** 1 <0.75 * 5 <0.80 ***** 1 <0.85 * 2 <0.90 ** 1 <0.95 * 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 97. 40 39 2 39 38 1 304346.5640 0.0221 0.5894 81. 120 21 100 119 20 99 304394.5660 0.0436 0.5059 mean of all values = 0.1215 WORST FITTING LINES (line number=(o-c)/error): 107= -2.2 80= 2.1 74= 2.1 71= 1.9 44= 1.8 106= 1.7 59= -1.7 _______________________________________________________________________________