ASFIT version 1.XII.2010 _______________________________________________________________________________ Trichloroethylene, 37Cl 35Cl C=C 35Cl H, 37Cl is trans to H _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3800.8556636973266904533 +- 0.0041499033963368053 B = 1532.4597685393598567316 +- 0.0022911419162119722 C = 1091.3422592195722700126 +- 0.0001408618561109845 DJ = 0.0000936722771805967 +- 0.0000002006984749009 DJK = 0.0012498226955298703 +- 0.0000030534150590794 DK = 0.0014190291071101084 +- 0.0000045177449364610 dJ = 0.0000214485781325174 +- 0.0000001015229841209 dK = 0.0006630901739218109 +- 0.0000012411585044494 HJK = 0.0000000015631940144 +- 0.0000000003026141444 HKJ = -0.0000000040905074130 +- 0.0000000018516603261 HK = 0.0000000072277366007 +- 0.0000000016658251936 hJK = 0.0000000007559292853 +- 0.0000000001518034343 hK = 0.0000000060609856861 +- 0.0000000006378217321 Deviation of fit = 0.036859 Weighted deviation of fit = 0.737181 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R-type, band-II^+ ! 1. 75 1 75 74 0 74 164707.2400 -0.0959 0.0500 2. 74 2 73 73 1 72 164711.2450 0.0232 0.0500 3. 73 3 71 72 2 70 164715.8970 0.0114 0.0500 4. 72 4 69 71 3 68 164722.5290 0.0079 0.0500 5. 71 5 67 70 4 66 164732.7420 0.0054 0.0500 6. 70 6 65 69 5 64 164748.7300 0.0033 0.0500 7. 69 7 63 68 6 62 164773.5320 -0.0015 0.0500 8. 68 8 61 67 7 60 164811.5210 0.0613 0.0500 9. 67 9 59 66 8 58 164868.7620 0.0104 0.0500 10. 66 10 57 65 9 56 164954.7730 -0.0211 0.0500 11. 76 1 76 75 0 75 166886.5140 0.0128 0.0500 12. 75 2 74 74 1 73 166890.3850 0.0165 0.0500 13. 74 3 72 73 2 71 166894.9820 0.0115 0.0500 14. 73 4 70 72 3 69 166901.4420 -0.0191 0.0500 15. 72 5 68 71 4 67 166911.3830 -0.0058 0.0500 16. 71 6 66 70 5 65 166926.8500 -0.0054 0.0500 17. 70 7 64 69 6 63 166950.7400 -0.0184 0.0500 18. 69 8 62 68 7 61 166987.1600 -0.0101 0.0500 19. 68 9 60 67 8 59 167041.9530 -0.0043 0.0500 20. 67 10 58 66 9 57 167123.8990 0.0479 0.0500 21. 66 11 56 65 10 55 167246.5040 0.0588 0.0500 22. 65 12 54 64 11 53 167432.7020 -0.0806 0.0500 23. 75 10 66 74 9 65 184491.7540 0.0317 0.0500 24. 74 11 64 73 10 63 184574.3920 0.0473 0.0500 25. 73 12 62 72 11 61 184693.5080 -0.0626 0.0500 26. 72 13 60 71 12 59 184867.0570 -0.1120 0.0500 27. 71 14 58 70 13 57 185127.1170 0.0083 0.0500 28. 91 1 91 90 0 90 199562.1410 0.0235 0.0500 29. 90 2 89 89 1 88 199565.7650 0.0023 0.0500 30. 89 3 87 88 2 86 199569.6640 0.0232 0.0500 31. 88 4 85 87 3 84 199574.5350 0.0401 0.0500 32. 86 6 81 85 5 80 199591.1590 -0.0033 0.0500 33. 85 7 79 84 6 78 199605.8030 0.0676 0.0500 34. 84 8 77 83 7 76 199627.0110 -0.0054 0.0500 35. 83 9 75 82 8 74 199657.6990 0.0065 0.0500 36. 82 10 73 81 9 72 199701.3620 -0.0178 0.0500 37. 81 11 71 80 10 70 199763.0640 0.0189 0.0500 38. 80 12 69 79 11 68 199849.7230 0.0358 0.0500 39. 79 13 67 78 12 66 199971.5320 0.0357 0.0500 40. 78 14 65 77 13 64 200143.9900 -0.0058 0.0500 41. 92 1 92 91 0 91 201739.6630 0.0173 0.0500 42. 91 2 90 90 1 89 201743.2800 0.0010 0.0500 43. 90 3 88 89 2 87 201747.1930 0.0740 0.0500 44. 89 4 86 88 3 85 201751.9130 0.0231 0.0500 45. 88 5 84 87 4 83 201758.5260 0.0187 0.0500 46. 87 6 82 86 5 81 201768.1540 0.0163 0.0500 47. 84 9 76 83 8 75 201832.5450 0.0069 0.0500 48. 83 10 74 82 9 73 201874.6760 0.0086 0.0500 49. 81 12 70 80 11 69 202016.9980 -0.0744 0.0500 50. 80 13 68 79 12 67 202133.4440 0.0050 0.0500 51. 79 14 66 78 13 65 202297.3950 0.0002 0.0500 52. 94 1 94 93 0 93 206094.3580 -0.0050 0.0500 53. 93 2 92 92 1 91 206097.9640 -0.0090 0.0500 54. 92 3 90 91 2 89 206101.7540 0.0145 0.0500 55. 91 4 88 90 3 87 206106.3800 0.0288 0.0500 56. 90 5 86 89 4 85 206112.6480 -0.0254 0.0500 57. 89 6 84 88 5 83 206121.7340 -0.0678 0.0500 58. 88 7 82 87 6 81 206135.1130 -0.0236 0.0500 59. 87 8 80 86 7 79 206154.4800 -0.0051 0.0500 60. 86 9 78 85 8 77 206182.1950 -0.0155 0.0500 61. 85 10 76 84 9 75 206221.4120 -0.0361 0.0500 62. 84 11 74 83 10 73 206276.4210 -0.0138 0.0500 63. 83 12 72 82 11 71 206353.0830 0.0584 0.0500 64. 102 1 102 101 0 101 223508.5150 -0.0144 0.0500 65. 101 2 100 100 1 99 223512.0120 -0.0435 0.0500 66. 100 3 98 99 2 97 223515.5490 -0.0106 0.0500 67. 99 4 96 98 3 95 223519.5670 -0.0456 0.0500 68. 98 5 94 97 4 93 223524.8520 -0.0648 0.0500 69. 97 6 92 96 5 91 223532.3250 -0.0163 0.0500 70. 96 7 90 95 6 89 223542.9450 -0.0253 0.0500 71. 95 8 88 94 7 87 223558.1430 -0.0248 0.0500 72. 94 9 86 93 8 85 223579.6920 0.0253 0.0500 73. 93 10 84 92 9 83 223609.6760 -0.0188 0.0500 74. 92 11 82 91 10 81 223651.1860 0.0308 0.0500 75. 91 12 80 90 11 79 223707.8820 -0.0116 0.0500 76. 90 13 78 89 12 77 223785.1280 0.0222 0.0500 77. 89 14 76 88 13 75 223890.0290 0.0421 0.0500 78. 88 15 74 87 14 73 224032.8090 -0.0040 0.0500 79. 139 1 139 138 0 138 303935.2910 0.0155 0.0500 80. 138 2 137 137 1 136 303938.5340 0.0052 0.0500 81. 137 3 135 136 2 134 303941.1790 -0.0099 0.0500 82. 136 4 133 135 3 132 303943.5630 0.0087 0.0500 83. 135 5 131 134 4 130 303945.9200 -0.0476 0.0500 84. 134 6 129 133 5 128 303948.8480 0.0245 0.0500 85. 133 7 127 132 6 126 303952.5770 -0.0017 0.0500 86. 132 8 125 131 7 124 303957.7610 -0.0040 0.0500 87. 131 9 123 130 8 122 303965.0310 0.0267 0.0500 88. 130 10 121 129 9 120 303975.0420 0.0141 0.0500 89. 129 11 119 128 10 118 303988.7890 0.0874 0.0500 90. 128 12 117 127 11 116 304007.0310 -0.0252 0.0500 91. 126 14 113 125 13 112 304062.9910 -0.0215 0.0500 92. 125 15 111 124 14 110 304103.8930 -0.0392 0.0500 93. 124 16 109 123 15 108 304156.2760 -0.0572 0.0500 94. 123 17 107 122 16 106 304222.9870 -0.0266 0.0500 95. 122 18 105 121 17 104 304307.5080 0.0027 0.0500 96. 121 19 103 120 18 102 304414.3590 0.0232 0.0500 97. 120 20 101 119 19 100 304549.4420 0.0269 0.0500 98. 119 21 99 118 20 98 304720.6910 0.0619 0.0500 99. 118 22 97 117 21 96 304938.7690 -0.0201 0.0500 100. 117 23 95 116 22 94 305219.2150 -0.0222 0.0500 ! ! R-type, band-II^- ! 101. 28 26 3 27 25 2 200253.2510 0.0257 0.0500 102. 30 25 6 29 24 5 200581.8400 0.0310 0.0500 103. 27 27 1 26 26 0 202558.3990 -0.0475 0.0500 104. 31 28 4 30 27 3 218043.1550 0.0207 0.0500 105. 33 27 7 32 26 6 218371.2230 -0.0008 0.0500 106. 31 29 3 30 28 2 222982.2130 -0.0389 0.0500 107. 33 28 6 32 27 5 223312.2560 -0.0009 0.0500 108. 41 36 6 40 35 5 283837.0920 0.0416 0.0500 109. 41 40 2 40 39 1 303532.2630 -0.0397 0.0500 110. 43 39 5 42 38 4 303867.7060 0.0590 0.0500 111. 45 38 8 44 37 7 304200.2760 -0.0240 0.0500 112. 47 37 11 46 36 10 304528.3550 0.0030 0.0500 113. 49 36 14 48 35 13 304849.1520 -0.0259 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.036859 113 Distinct lines in fit Sigma.w = 0.737181 100 Degrees of freedom A /MHz 3800.8556(41) LJK /mHz 0.0 B /MHz 1532.4597(22) LKKJ/mHz 0.0 C /MHz 1091.34225(14) LK /mHz 0.0 DJ /kHz 0.09367(20) lJ /mHz 0.0 DJK /kHz 1.2498(30) lJK /mHz 0.0 DK /kHz 1.4190(45) lKJ /mHz 0.0 dJ /kHz 0.02144(10) lK /mHz 0.0 dK /kHz 0.6630(12) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.00156(30) PJK /microHz 0.0 HKJ / Hz -0.0040(18) PKJ /microHz 0.0 HK / Hz 0.0072(16) PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.00075(15) pJ /microHz 0.0 hK / Hz 0.00606(63) 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 -0.3508 1.0000 C -0.0020 -0.4040 1.0000 DJ -0.4170 0.6347 -0.4208 1.0000 DJK 0.3469 0.0214 -0.0018 -0.6547 1.0000 DK 0.6807 -0.3611 0.0205 0.0895 -0.4457 1.0000 dJ -0.4133 0.6380 -0.4410 0.9997 -0.6491 0.0884 1.0000 dK 0.0177 0.5295 -0.6045 0.2776 0.4913 -0.3949 0.2868 1.0000 HJK -0.4903 0.6028 -0.3116 0.8592 -0.4887 -0.1104 0.8548 0.3297 HKJ 0.5457 -0.2579 0.0866 -0.8054 0.9054 -0.1738 -0.7987 0.2389 HK 0.1684 -0.0662 -0.0405 0.5448 -0.8275 0.8032 0.5399 -0.3977 hJK -0.4831 0.5812 -0.3700 0.8790 -0.5022 -0.0951 0.8761 0.3632 hK 0.2167 0.1566 -0.1126 -0.3142 0.7740 -0.4044 -0.3137 0.6386 HJK HKJ HK hJK hK HJK 1.0000 HKJ -0.7884 1.0000 HK 0.4165 -0.7171 1.0000 hJK 0.9951 -0.7892 0.4240 1.0000 hK 0.0555 0.5198 -0.5581 0.0334 1.0000 Mean value of |C.ij|, i.ne.j = 0.4399 Mean value of C.ij, i.ne.j = 0.0353 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 7 <0.05 ******* 6 <0.10 ****** 2 <0.15 ** 3 <0.20 *** 2 <0.25 ** 3 <0.30 *** 5 <0.35 ***** 6 <0.40 ****** 9 <0.45 ********* 4 <0.50 **** 6 <0.55 ****** 2 <0.60 ** 6 <0.65 ****** 2 <0.70 ** 1 <0.75 * 4 <0.80 **** 3 <0.85 *** 4 <0.90 **** 1 <0.95 * 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 109. 41 40 2 40 39 1 303532.2630 -0.0397 0.7695 113. 49 36 14 48 35 13 304849.1520 -0.0259 0.5795 108. 41 36 6 40 35 5 283837.0920 0.0416 0.5332 79. 139 1 139 138 0 138 303935.2910 0.0155 0.5205 mean of all values = 0.1150 WORST FITTING LINES (line number=(o-c)/error): 26= -2.2 1= -1.9 89= 1.7 22= -1.6 49= -1.5 43= 1.5 57= -1.4 _______________________________________________________________________________