ASFIT version 3b.XII.2004 _______________________________________________________________________________ 81Br Bromobenzene, satellite A (v_30=1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5629.0307103902923699934 +- 0.0309339835645062664 B = 985.5319700330444447900 +- 0.0004891405569017065 C = 839.8273249855250242035 +- 0.0003343711551038018 DJ = 0.0000297608733167699 +- 0.0000000087558219337 DJK = 0.0002005817358983905 +- 0.0000000432595525992 DK = 0.0004524357415749195 +- 0.0000696812918957974 dJ = 0.0000048776464436891 +- 0.0000000065725153497 dK = 0.0001807140016443154 +- 0.0000004281981057312 Deviation of fit = 0.037756 Weighted deviation of fit = 0.755128 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1.B 103 0 103 102 0 102 173751.1687 B -0.0144 0.0500 3.0E-05 173751.1658 2.B 94 15 79 93 15 78 173751.1687 B -0.0144 0.0500 2.6E-05 173751.2031 3.B 102 1 101 101 1 100 173743.2434 B -0.0291 0.0500 2.9E-05 173743.3648 4.B 100 3 97 99 3 96 173743.2434 B -0.0291 0.0500 2.9E-05 173743.1786 5. 101 2 99 100 2 98 173739.3477 0.0082 0.0500 6. 99 4 95 98 4 94 173761.2078 0.0134 0.0500 7.B 98 6 93 97 6 92 173803.6130 B -0.0119 0.0500 2.9E-05 173803.5532 8.B 98 5 93 97 5 92 173803.6130 B -0.0119 0.0500 2.9E-05 173803.6965 9. 97 7 91 96 7 90 173887.1367 0.0293 0.0500 10. 97 6 91 96 6 90 173889.8224 0.0417 0.0500 ! 11. 128 0 128 127 0 127 215661.3932 0.0347 0.0500 12. 127 1 126 126 1 125 215652.8817 0.0101 0.0500 13. 126 2 124 125 2 123 215646.5571 -0.0120 0.0500 14. 125 3 122 124 3 121 215644.6757 -0.0033 0.0500 15. 124 4 120 123 4 119 215650.3244 0.0220 0.0500 16. 123 5 118 122 5 117 215667.8165 -0.0493 0.0500 17. 122 6 116 121 6 115 215703.9008 -0.0040 0.0500 18.B 121 8 114 120 8 113 215768.5457 B 0.0353 0.0500 2.5E-05 215768.4722 19.B 121 7 114 120 7 113 215768.5457 B 0.0353 0.0500 2.5E-05 215768.5487 20. 120 9 112 119 9 111 215877.6865 -0.0170 0.0500 21. 120 8 112 119 8 111 215878.9069 -0.0787 0.0500 22. 118 10 108 117 10 107 216472.2586 0.0286 0.0500 23. 117 12 106 116 12 105 216486.9347 0.0706 0.0500 ! 24. 129 0 129 128 0 128 217337.0107 -0.0039 0.0500 25. 128 1 127 127 1 126 217328.5332 0.0266 0.0500 26. 127 2 125 126 2 124 217322.1455 0.0052 0.0500 27. 125 4 121 124 4 120 217325.4365 0.0305 0.0500 28. 124 5 119 123 5 118 217342.3821 0.0103 0.0500 29. 123 7 117 122 7 116 217377.3741 0.0535 0.0500 30.B 122 8 115 121 8 114 217439.9828 B 0.0069 0.0500 2.5E-05 217439.9465 31.B 122 7 115 121 7 114 217439.9828 B 0.0069 0.0500 2.5E-05 217440.0052 32. 121 9 113 120 9 112 217545.7604 0.0256 0.0500 33. 119 10 109 118 10 108 218102.9445 0.0556 0.0500 34. 120 9 111 119 9 110 217731.3848 -0.0071 0.0500 ! 35. 130 0 130 129 0 129 219012.6333 0.0248 0.0500 36. 129 1 128 128 1 127 219004.0096 -0.0703 0.0500 37. 128 2 126 127 2 125 218997.6319 -0.0193 0.0500 38. 127 3 124 126 3 123 218995.4646 0.0050 0.0500 39. 126 4 122 125 4 121 219000.4513 -0.0109 0.0500 40. 125 5 120 124 5 119 219016.8626 0.0135 0.0500 41. 124 7 118 123 7 117 219050.7410 -0.0081 0.0500 42.B 123 8 116 122 8 115 219111.4699 B -0.0580 0.0500 2.5E-05 219111.5054 43.B 123 7 116 122 7 115 219111.4699 B -0.0580 0.0500 2.5E-05 219111.5505 44. 122 9 114 121 9 113 219214.0028 0.0151 0.0500 45. 122 8 114 121 8 113 219214.6706 -0.0987 0.0500 46. 121 10 112 120 10 111 219381.0687 0.0065 0.0500 47. 121 9 112 120 9 111 219391.6257 -0.0006 0.0500 ! ! High K-1 tails ! 48. 94 15 80 93 15 79 173748.6501 0.0456 0.0500 49. 95 28 67 94 28 66 173950.7637 0.0013 0.0500 50. 95 29 66 94 29 65 173906.2844 -0.0077 0.0500 51. 95 32 63 94 32 62 173795.6443 0.0198 0.0500 52. 95 30 65 94 30 64 173865.9098 -0.0552 0.0500 53. 95 33 62 94 33 61 173764.7668 0.0095 0.0500 54. 95 35 60 94 35 59 173709.8823 -0.0725 0.0500 55. 95 37 58 94 37 57 173662.6985 0.0077 0.0500 ! 56. 115 14 101 114 14 100 216463.1587 0.0309 0.0500 57. 115 12 103 114 12 102 217853.0888 -0.0335 0.0500 58. 115 13 102 114 13 101 218600.8752 -0.0285 0.0500 59. 119 47 72 118 47 71 217411.0798 0.1252 0.0500 ! 60. 116 12 104 115 12 103 219455.8163 0.0076 0.0500 61. 116 14 102 115 14 101 218634.2388 -0.0337 0.0500 62. 116 15 101 115 15 100 216597.7582 0.0131 0.0500 63. 116 14 103 115 14 102 216410.8881 0.0120 0.0500 64. 116 13 104 115 13 103 216054.8501 -0.0066 0.0500 65. 116 15 102 115 15 101 216053.4124 0.0385 0.0500 66. 116 11 105 115 11 104 216034.0983 -0.0069 0.0500 67. 116 16 101 115 16 100 215472.1516 -0.0074 0.0500 ! 68. 117 14 104 116 14 103 218293.5730 0.0073 0.0500 69. 117 15 103 116 15 102 217987.8047 -0.0179 0.0500 70. 117 15 102 116 15 101 218646.4872 0.0467 0.0500 71. 117 16 102 116 16 101 217407.7062 0.0274 0.0500 72. 117 17 101 116 17 100 216864.4760 -0.0030 0.0500 73. 117 18 99 116 18 98 216426.3018 0.0041 0.0500 74. 117 18 100 116 18 99 216424.7611 0.0932 0.0500 75. 117 20 98 116 20 97 215783.7715 -0.0581 0.0500 76. 117 21 96 116 21 95 215543.6075 -0.0146 0.0500 77. 117 22 95 116 22 94 215340.2170 0.0048 0.0500 78. 117 23 94 116 23 93 215165.7296 -0.0209 0.0500 ! 79. 118 17 102 117 17 101 218786.9454 0.0041 0.0500 80. 118 17 101 117 17 100 218806.0418 0.0010 0.0500 81. 118 18 101 117 18 100 218331.8834 -0.0070 0.0500 82. 118 18 100 117 18 99 218334.0193 -0.0180 0.0500 83. 118 11 107 117 11 106 219090.9895 -0.0434 0.0500 84. 118 12 107 117 12 106 218175.0999 0.0053 0.0500 85.B 118 19 100 117 19 99 217967.3755 B 0.0081 0.0500 2.2E-05 217967.2646 86.B 118 19 99 117 19 98 217967.3755 B 0.0081 0.0500 2.2E-05 217967.4702 87.B 118 20 99 117 20 98 217669.7964 B 0.0146 0.0500 2.1E-05 217669.7732 88.B 118 20 98 117 20 97 217669.7964 B 0.0146 0.0500 2.1E-05 217669.7903 89. 118 21 97 117 21 96 217422.2127 0.0298 0.0500 90. 118 22 96 117 22 95 217212.6996 -0.0453 0.0500 91. 118 23 95 117 23 94 217033.2449 -0.0132 0.0500 92. 118 24 94 117 24 93 216877.7759 -0.0023 0.0500 93. 118 25 93 117 25 92 216741.8745 0.0078 0.0500 94. 118 26 92 117 26 91 216622.0840 -0.0412 0.0500 95. 118 27 91 117 27 90 216515.8671 -0.0324 0.0500 96. 118 11 108 117 11 107 216309.6665 0.0185 0.0500 97. 118 32 86 117 32 85 216126.2378 0.0034 0.0500 98. 118 33 85 117 33 84 216068.2902 -0.0283 0.0500 99. 118 41 77 117 41 76 215737.7962 0.0668 0.0500 100. 118 43 75 117 43 74 215679.2491 -0.1102 0.0500 101. 118 28 90 117 28 89 216421.0903 0.0089 0.0500 ! 102.B 119 9 110 118 9 109 216072.1598 B -0.0030 0.0500 2.5E-05 216072.1417 103.B 117 19 98 116 19 97 216072.1598 B -0.0030 0.0500 2.2E-05 216072.1875 104. 119 10 110 118 10 109 216055.5475 0.0755 0.0500 105. 119 21 98 118 21 97 219301.8336 -0.0107 0.0500 106. 119 22 97 118 22 96 219086.1938 -0.0239 0.0500 107. 119 24 95 118 24 94 218741.7352 -0.0088 0.0500 108. 119 25 94 118 25 93 218602.0806 -0.0140 0.0500 109. 119 26 93 118 26 92 218479.0672 -0.0441 0.0500 110. 119 27 92 118 27 91 218370.0181 -0.0298 0.0500 111. 119 30 89 118 30 88 218106.6155 -0.0080 0.0500 112. 119 31 88 118 31 87 218035.3077 0.0671 0.0500 113. 119 34 85 118 34 84 217856.3832 -0.0326 0.0500 114. 119 38 81 118 38 80 217676.9979 -0.0151 0.0500 115. 119 43 76 118 43 75 217512.4844 -0.0060 0.0500 116. 119 45 74 118 45 73 217459.1360 0.0218 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.037756 107 Distinct lines in fit Sigma.w = 0.755128 99 Degrees of freedom A /MHz 5629.030(30) LJK /mHz 0.0 B /MHz 985.53197(48) LKKJ/mHz 0.0 C /MHz 839.82732(33) LK /mHz 0.0 DJ /kHz 0.0297608(87) lJ /mHz 0.0 DJK /kHz 0.200581(43) lJK /mHz 0.0 DK /kHz 0.452(69) lKJ /mHz 0.0 dJ /kHz 0.0048776(65) lK /mHz 0.0 dK /kHz 0.18071(42) 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 0.5229 1.0000 C -0.6345 -0.7119 1.0000 DJ -0.3757 0.5289 0.0385 1.0000 DJK 0.3841 0.0242 0.0310 -0.3394 1.0000 DK 0.8933 0.1941 -0.3503 -0.5329 0.3776 1.0000 dJ 0.2002 0.8948 -0.7313 0.6332 -0.2296 -0.1513 1.0000 dK -0.2666 0.2087 -0.1499 0.5577 -0.4577 -0.1812 0.3967 1.0000 Mean value of |C.ij|, i.ne.j = 0.3928 Mean value of C.ij, i.ne.j = 0.0276 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 3 <0.05 *** 0 <0.10 1 <0.15 * 3 <0.20 *** 3 <0.25 *** 1 <0.30 * 1 <0.35 * 5 <0.40 ***** 0 <0.45 1 <0.50 * 3 <0.55 *** 1 <0.60 * 2 <0.65 ** 0 <0.70 2 <0.75 ** 0 <0.80 0 <0.85 2 <0.90 ** 0 <0.95 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0765 WORST FITTING LINES (line number=(o-c)/error): 59= 2.5 100= -2.2 45= -2.0 74= 1.9 21= -1.6 104= 1.5 54= -1.5 _______________________________________________________________________________