ASFIT version 29.V.2015 _______________________________________________________________________________ 37Cl CHLOROBENZENE: Z.Kisiel, JMS 144,381-388(1990) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5672.3104314434631305630 +- 0.0182778912584073312 B = 1532.7885959732702758629 +- 0.0004885669933087676 C = 1206.5747430969527158595 +- 0.0003684258507068095 DJ = 0.0000576475865132412 +- 0.0000000224672750058 DJK = 0.0002740692964226545 +- 0.0000002155323128238 DK = 0.0009418431496103894 +- 0.0000394299468895512 dJ = 0.0000135493109433964 +- 0.0000000127592693180 dK = 0.0002969744940129592 +- 0.0000008103002267547 Deviation of fit = 0.072983 Weighted deviation of fit = 0.728729 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 57 11 47 56 11 46 161022.7600 0.0936 0.1000 2. 57 12 45 56 12 44 161194.6000 0.0143 0.1000 3. 58 8 50 57 8 49 162199.9400 0.0300 0.1000 4. 58 14 45 57 14 44 162324.4800 0.1249 0.1000 5. 58 14 44 57 14 43 162337.7800 -0.0395 0.1000 6. 58 16 43 57 16 42 161464.9200 0.0096 0.1000 7. 58 16 42 57 16 41 161464.9200 -0.0854 0.1000 8. 58 17 42 57 17 41 161162.9200 -0.0167 0.1000 9. 58 17 41 57 17 40 161162.9200 -0.0229 0.1000 10. 58 18 40 57 18 39 160916.1000 0.0515 0.1000 11. 59 8 52 58 8 51 160975.3200 -0.1105 0.1000 12. 59 23 36 58 23 35 162952.8200 0.0651 0.1000 13. 62 12 50 61 12 49 177633.3600 0.0527 0.1000 14. 64 3 61 63 3 60 162879.6000 0.0546 0.1000 15. 64 19 45 63 19 44 177755.8100 -0.1250 0.1000 16. 64 20 44 63 20 43 177517.3300 0.0341 0.1000 17. 64 21 43 63 21 42 177314.9200 0.0471 0.1000 18. 65 2 63 64 2 62 162860.9200 0.0191 0.1000 19. 66 1 65 65 1 64 162853.2800 0.0605 0.1000 20. 66 8 59 65 8 58 177712.4500 -0.0096 0.1000 21. 66 12 54 65 12 53 191443.6600 -0.0513 0.1002 22. 68 14 55 67 14 54 191981.6800 -0.1587 0.1002 23. 69 20 49 68 20 48 191760.0100 -0.0856 0.1002 24. 69 21 48 68 21 47 191500.6500 0.0605 0.1002 25. 71 2 69 70 2 68 177327.0200 -0.0974 0.1000 26. 71 12 59 70 12 58 206842.5300 0.0675 0.1001 27. 72 1 71 71 1 70 177320.6300 -0.1643 0.1000 28. 72 11 61 71 11 60 205325.4800 -0.0677 0.1001 29. 73 0 73 72 0 72 177318.6100 0.0292 0.1000 30. 73 13 60 72 13 59 212415.2300 0.0294 0.1001 31. 73 15 59 72 15 58 206165.6000 -0.1598 0.1001 32. 73 17 57 72 17 56 204627.3300 0.0587 0.1001 33. 73 17 56 72 17 55 204636.4800 -0.0580 0.1001 34. 74 14 60 73 14 59 212694.1300 -0.0257 0.1001 35. 74 20 55 73 20 54 206101.0500 0.0197 0.1001 36. 74 23 51 73 23 50 205251.1000 -0.0916 0.1001 37. 74 27 47 73 27 46 204558.4500 0.1159 0.1001 38. 74 30 44 73 30 43 204214.9500 -0.0936 0.1000 39. 74 33 41 73 33 40 203960.7800 0.0106 0.1000 40. 75 4 71 74 4 70 191828.7500 0.0458 0.1002 41. 75 9 66 74 9 65 204577.6300 0.0149 0.1001 42. 76 9 67 75 9 66 206948.0300 0.0137 0.1001 43. 75 10 66 74 10 65 204542.5000 0.0261 0.1001 44. 75 15 60 74 15 59 213110.4500 0.0586 0.1001 45. 75 31 44 74 31 43 206914.8300 0.0885 0.1001 46. 76 3 73 75 3 72 191804.0200 -0.0763 0.1002 47. 76 10 67 75 10 66 206923.3500 0.0259 0.1001 48. 77 22 55 76 22 54 214058.2300 -0.0571 0.1001 49. 77 26 51 76 26 50 213158.0800 0.1010 0.1001 50. 77 32 45 76 32 44 212408.9500 -0.0257 0.1001 51. 78 1 77 77 1 76 191786.4900 -0.0273 0.1002 52. 78 6 72 77 6 71 203977.7300 0.0447 0.1000 53. 79 10 70 78 10 69 214073.1000 0.0018 0.1001 54. 80 4 76 79 4 75 203875.8800 0.1121 0.1000 55. 81 3 78 80 3 77 203854.7500 -0.1628 0.1000 56. 82 2 80 81 2 79 203844.3300 -0.0360 0.1000 57. 82 3 79 81 3 78 206264.9800 0.0241 0.1001 58. 82 6 76 81 6 75 213601.7500 0.0942 0.1001 59. 83 1 82 82 1 81 203839.8800 0.1413 0.1000 60. 83 2 81 82 2 80 206254.7800 0.0676 0.1001 61. 84 0 84 83 0 83 203838.0500 0.0725 0.1000 62. 86 2 84 85 2 83 213485.3000 -0.1059 0.1001 63. 87 1 86 86 1 85 213481.2300 0.0010 0.1001 64. 87 18 70 86 18 69 245649.5100 -0.0330 0.1006 65. 88 0 88 87 0 87 213479.5500 -0.0414 0.1001 66. 88 24 64 87 24 63 244958.0800 0.0881 0.1006 67. 88 25 63 87 25 62 244634.2500 0.0168 0.1006 68. 89 15 74 88 15 73 259343.5300 -0.0341 0.1006 69. 89 34 55 88 34 54 245763.8100 -0.0416 0.1006 70. 89 35 54 88 35 53 245651.3100 -0.0094 0.1006 71. 90 11 79 89 11 78 245701.1400 -0.0153 0.1006 72. 90 12 79 89 12 78 245687.1000 -0.0153 0.1006 73. 91 18 73 90 18 72 258603.8000 0.0508 0.1006 74. 92 15 78 91 15 77 258852.0400 0.0775 0.1006 75. 93 13 80 92 13 79 258767.7600 0.0365 0.1006 76. 93 24 69 92 24 68 259375.8100 -0.0615 0.1005 77. 93 26 67 92 26 66 258640.1000 -0.0236 0.1006 78. 93 27 66 92 27 65 258341.4300 0.0695 0.1006 79. 94 7 87 93 7 86 244947.9900 0.0298 0.1006 80. 94 30 64 93 30 63 260464.3900 0.0362 0.1005 81. 94 33 61 93 33 60 259933.8300 -0.0803 0.1005 82. 95 13 83 94 13 82 260323.3400 -0.0499 0.1005 83. 96 11 85 95 11 84 259964.4500 0.0384 0.1005 84. 96 12 85 95 12 84 259962.8400 0.0033 0.1005 85. 100 1 99 99 1 98 244808.7900 0.0264 0.1006 86. 100 7 93 99 7 92 259381.0800 -0.1440 0.1005 87. 101 0 101 100 0 100 244807.4700 0.0364 0.1006 88. 101 6 95 100 6 94 259333.1000 -0.0272 0.1005 89. 103 4 99 102 4 98 259283.0800 -0.0092 0.1005 90. 104 3 101 103 3 100 259272.1600 0.1101 0.1005 91. 105 2 103 104 2 102 259266.2800 0.0469 0.1005 92. 106 1 105 105 1 104 259263.4900 -0.0291 0.1005 93. 107 0 107 106 0 106 259262.2200 -0.0770 0.1005 ------------------------------------------------------------------------------------------------------ Sigma = 0.072983 93 Distinct lines in fit Sigma.w = 0.728729 85 Degrees of freedom A /MHz 5672.310(18) LJK /mHz 0.0 B /MHz 1532.78859(48) LKKJ/mHz 0.0 C /MHz 1206.57474(36) LK /mHz 0.0 DJ /kHz 0.057647(22) lJ /mHz 0.0 DJK /kHz 0.27406(21) lJK /mHz 0.0 DK /kHz 0.941(39) lKJ /mHz 0.0 dJ /kHz 0.013549(12) lK /mHz 0.0 dK /kHz 0.29697(81) 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 dJ dK A 1.0000 B 0.6137 1.0000 C -0.6591 -0.6417 1.0000 DJ -0.4108 0.3280 0.2113 1.0000 DJK 0.2015 -0.0566 0.0381 -0.4904 1.0000 DK 0.8247 0.3527 -0.4400 -0.3299 0.0980 1.0000 dJ 0.0801 0.7500 -0.5428 0.6432 -0.4094 -0.1055 1.0000 dK -0.0747 0.1008 -0.0913 0.4940 -0.2488 0.3314 0.2649 1.0000 Mean value of |C.ij|, i.ne.j = 0.3512 Mean value of C.ij, i.ne.j = 0.0297 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 5 <0.10 ***** 2 <0.15 ** 0 <0.20 3 <0.25 *** 1 <0.30 * 3 <0.35 *** 1 <0.40 * 3 <0.45 *** 2 <0.50 ** 1 <0.55 * 0 <0.60 3 <0.65 *** 1 <0.70 * 0 <0.75 1 <0.80 * 1 <0.85 * 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0860 WORST FITTING LINES (line number=(o-c)/error): 27= -1.6 55= -1.6 31= -1.6 22= -1.6 86= -1.4 59= 1.4 15= -1.3 _______________________________________________________________________________