ASFIT version 3b.XII.2004 _______________________________________________________________________________ 79Br Bromobenzene, satellite A (v_30=1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5629.1240331182834779611 +- 0.0282472354162916807 B = 995.7330433176605311019 +- 0.0003814628638202671 C = 847.2227172413636253623 +- 0.0003007961768088488 DJ = 0.0000302748096007450 +- 0.0000000074061028628 DJK = 0.0002037798348319362 +- 0.0000000420186862295 DK = 0.0004515111210783711 +- 0.0000629543903776477 dJ = 0.0000050134439778339 +- 0.0000000050876962822 dK = 0.0001834708268672574 +- 0.0000004237525647141 Deviation of fit = 0.038693 Weighted deviation of fit = 0.773868 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1. 102 0 102 101 0 101 173589.0312 -0.0018 0.0500 2. 100 2 98 99 2 97 173577.0924 -0.0084 0.0500 3.B 101 1 100 100 1 99 173581.1200 B 0.0571 0.0500 3.0E-05 173581.1657 4.B 99 3 96 98 3 95 173581.1200 B 0.0571 0.0500 2.9E-05 173580.9589 5. 98 4 94 97 4 93 173599.1673 0.0622 0.0500 6.B 97 6 92 96 6 91 173641.8931 B 0.0234 0.0500 2.9E-05 173641.7978 7.B 97 5 92 96 5 91 173641.8931 B 0.0234 0.0500 2.9E-05 173641.9416 8. 96 6 90 95 6 89 173728.7050 -0.0405 0.0500 9. 96 7 90 95 7 89 173726.0345 -0.0199 0.0500 10. 95 7 88 94 7 87 173910.1400 -0.0122 0.0500 11. 95 8 88 94 8 87 173873.5526 -0.0150 0.0500 ! 12. 127 0 127 126 0 126 215869.4136 0.0002 0.0500 13. 126 1 125 125 1 124 215860.8680 0.0209 0.0500 14. 125 2 123 124 2 122 215854.4951 0.0250 0.0500 15. 124 3 121 123 3 120 215852.5435 0.0280 0.0500 16. 123 4 119 122 4 118 215858.0983 0.0072 0.0500 17. 122 5 117 121 5 116 215875.6372 0.0065 0.0500 18.B 120 8 113 119 8 112 215976.3497 B 0.0280 0.0500 2.6E-05 215976.2857 19.B 120 7 113 119 7 112 215976.3497 B 0.0280 0.0500 2.6E-05 215976.3576 20. 119 9 111 118 9 110 216085.6302 0.0346 0.0500 21. 119 8 111 118 8 110 216086.7980 -0.0138 0.0500 22. 118 9 109 117 9 108 216279.5787 0.0097 0.0500 23.B 118 10 109 117 10 108 216263.6980 B 0.0391 0.0500 2.6E-05 216263.6379 24.B 117 34 83 116 34 82 216263.6980 B 0.0391 0.0500 1.1E-05 216263.7072 25. 117 11 107 116 11 106 216519.6720 0.0202 0.0500 26. 117 10 107 116 10 106 216676.3961 0.0233 0.0500 27. 116 12 105 115 12 104 216705.0404 0.0412 0.0500 ! 28. 128 0 128 127 0 127 217559.8765 0.0024 0.0500 29. 127 1 126 126 1 125 217551.3320 0.0455 0.0500 30. 126 2 124 125 2 123 217544.8437 -0.0011 0.0500 31. 125 3 122 124 3 121 217542.7365 0.0007 0.0500 32. 124 4 120 123 4 119 217547.9486 -0.0445 0.0500 33. 123 5 118 122 5 117 217564.9048 -0.0243 0.0500 34. 122 6 116 121 6 115 217599.8762 -0.0013 0.0500 35.B 121 8 114 120 8 113 217662.5004 B -0.0523 0.0500 2.5E-05 217662.5251 36.B 121 7 114 120 7 113 217662.5004 B -0.0523 0.0500 2.5E-05 217662.5803 37. 120 9 112 119 9 111 217768.3130 -0.0478 0.0500 38. 119 10 110 118 10 109 217940.8893 -0.0343 0.0500 39. 119 9 110 118 9 109 217953.6129 0.0318 0.0500 40. 118 11 108 117 11 107 218194.2527 0.0046 0.0500 41. 118 10 108 117 10 107 218322.1274 0.0525 0.0500 ! 42. 129 0 129 128 0 128 219250.2642 -0.0083 0.0500 43. 128 1 127 127 1 126 219241.6025 -0.0613 0.0500 44. 127 2 125 126 2 124 219235.1796 0.0206 0.0500 45. 126 3 123 125 3 122 219232.8838 -0.0157 0.0500 46. 125 4 121 124 4 120 219237.8513 0.0037 0.0500 47. 124 5 119 123 5 118 219254.1643 -0.0349 0.0500 48. 123 6 117 122 6 116 219288.0454 -0.0434 0.0500 49. 122 7 115 121 7 114 219348.9098 0.0162 0.0500 50. 121 9 113 120 9 112 219451.3785 0.0259 0.0500 51. 121 8 113 120 8 112 219452.1643 0.0748 0.0500 ! ! High K-1 tails ! 52. 91 11 80 90 11 79 173711.3046 0.0368 0.0500 53. 93 10 84 92 10 83 173957.5469 -0.0204 0.0500 54. 93 14 79 92 14 78 173992.8085 0.0182 0.0500 55. 93 14 80 92 14 79 173967.9510 0.0566 0.0500 56. 93 15 78 92 15 77 173582.6870 -0.0422 0.0500 57. 94 25 69 93 25 68 173954.4721 0.0085 0.0500 58. 94 28 66 93 28 65 173787.4004 -0.1038 0.0500 59. 94 30 64 93 30 63 173702.0141 0.0001 0.0500 60. 94 36 58 93 36 57 173520.0955 0.0187 0.0500 61. 94 27 67 93 27 66 173837.1540 -0.0276 0.0500 ! 62. 113 12 101 112 12 100 216419.8505 -0.0456 0.0500 63. 113 13 100 112 13 99 216841.2555 0.0196 0.0500 ! 64. 114 12 102 113 12 101 218067.9033 -0.0103 0.0500 65. 114 14 100 113 14 99 216773.2792 0.0237 0.0500 ! 66. 115 14 101 114 14 100 218970.6699 -0.0140 0.0500 67. 115 14 102 114 14 101 216668.4026 0.0241 0.0500 68. 115 15 100 114 15 99 216888.8118 -0.0033 0.0500 69. 115 15 101 114 15 100 216317.8338 0.0532 0.0500 70. 115 13 103 114 13 102 216288.6313 0.0511 0.0500 71. 115 11 104 114 11 103 216212.2999 0.0447 0.0500 72. 115 16 99 114 16 98 215825.8045 0.0759 0.0500 73. 115 16 100 114 16 99 215731.3125 -0.0584 0.0500 74. 115 17 98 114 17 97 215207.9870 0.0174 0.0500 75. 115 17 99 114 17 98 215195.7579 0.0124 0.0500 ! 76. 116 11 105 115 11 104 217749.2903 -0.0269 0.0500 77. 116 15 101 115 15 100 218963.1609 0.0680 0.0500 78. 116 15 102 115 15 101 218271.6347 -0.0215 0.0500 79. 116 16 100 115 16 99 217805.8461 0.0431 0.0500 80. 116 17 99 115 17 98 217151.7725 0.0531 0.0500 81. 116 18 98 115 18 97 216690.6844 -0.0420 0.0500 82. 116 18 99 115 18 98 216688.9573 -0.0261 0.0500 83.B 116 19 98 115 19 97 216330.7929 B 0.0092 0.0500 2.2E-05 216330.7017 84.B 116 19 97 115 19 96 216330.7929 B 0.0092 0.0500 2.2E-05 216330.8657 85. 116 20 96 115 20 95 216038.0056 0.0042 0.0500 86. 116 21 95 115 21 94 215794.0704 -0.0263 0.0500 87. 116 22 94 115 22 93 215587.5335 -0.0803 0.0500 88. 116 23 93 115 23 92 215410.4956 -0.0513 0.0500 89. 116 24 92 115 24 91 215257.0558 -0.0325 0.0500 90. 116 25 91 115 25 90 215122.8627 -0.0289 0.0500 ! 91. 117 12 106 116 12 105 218406.9523 0.0026 0.0500 92. 117 17 100 116 17 99 219098.8886 0.0137 0.0500 93. 117 17 101 116 17 100 219078.5383 0.0301 0.0500 94. 117 18 99 116 18 98 218618.2129 -0.0515 0.0500 95. 117 18 100 116 18 99 218616.0256 0.0623 0.0500 96.B 117 19 99 116 19 98 218245.4778 B 0.0003 0.0500 2.2E-05 218245.3668 97.B 117 19 98 116 19 97 218245.4778 B 0.0003 0.0500 2.2E-05 218245.5882 98. 117 20 97 116 20 96 217943.1059 -0.0337 0.0500 99. 117 21 97 116 21 96 217691.6627 0.0074 0.0500 100. 117 22 95 116 22 94 217478.9524 -0.0413 0.0500 101. 117 23 94 116 23 93 217296.7341 -0.0427 0.0500 102. 117 24 93 116 24 92 217138.9489 -0.0062 0.0500 103. 117 25 92 116 25 91 217000.9445 -0.0681 0.0500 104. 117 26 91 116 26 90 216879.3863 -0.1072 0.0500 105. 117 29 88 116 29 87 216589.1257 -0.0118 0.0500 106. 117 31 86 116 31 85 216440.6292 -0.0034 0.0500 107. 117 35 82 116 35 81 216214.0607 -0.0078 0.0500 108. 117 36 81 116 36 80 216168.1926 -0.0076 0.0500 109. 117 39 78 116 39 77 216049.2327 -0.0087 0.0500 110. 117 43 74 116 43 73 215923.1870 -0.0007 0.0500 ! 111. 118 22 96 117 22 95 219371.3122 -0.0354 0.0500 112. 118 23 95 117 23 94 219183.8238 -0.0282 0.0500 113. 118 25 93 117 25 92 218879.7022 -0.0903 0.0500 114. 118 26 92 117 26 91 218755.0081 0.0551 0.0500 115. 118 30 88 117 30 87 218376.8991 -0.0160 0.0500 116. 118 31 87 117 31 86 218304.4968 0.0153 0.0500 117. 118 32 86 117 32 85 218238.5405 -0.0171 0.0500 118. 118 33 85 117 33 84 218178.2944 -0.0183 0.0500 119. 118 34 84 117 34 83 218123.0424 -0.0038 0.0500 120. 118 35 83 117 35 82 218072.1588 -0.0036 0.0500 121. 118 36 82 117 36 81 218025.1885 0.0360 0.0500 122. 118 39 79 117 39 78 217903.3260 0.0470 0.0500 123. 118 40 78 117 40 77 217867.9449 0.0063 0.0500 124. 118 42 76 117 42 75 217803.6638 0.0439 0.0500 125. 118 44 74 117 44 73 217746.4509 0.0068 0.0500 126. 118 45 73 117 45 72 217720.1897 0.0731 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.038693 119 Distinct lines in fit Sigma.w = 0.773868 111 Degrees of freedom A /MHz 5629.124(28) LJK /mHz 0.0 B /MHz 995.73304(38) LKKJ/mHz 0.0 C /MHz 847.22271(30) LK /mHz 0.0 DJ /kHz 0.0302748(74) lJ /mHz 0.0 DJK /kHz 0.203779(42) lJK /mHz 0.0 DK /kHz 0.451(62) lKJ /mHz 0.0 dJ /kHz 0.0050134(50) lK /mHz 0.0 dK /kHz 0.18347(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 0.6078 1.0000 C -0.6843 -0.6824 1.0000 DJ -0.4571 0.3400 0.2600 1.0000 DJK 0.3256 -0.0359 -0.0009 -0.4502 1.0000 DK 0.9000 0.3489 -0.4490 -0.5019 0.3053 1.0000 dJ 0.2496 0.8571 -0.7048 0.4687 -0.2873 -0.0395 1.0000 dK -0.2668 0.0758 -0.0457 0.5191 -0.4573 -0.0810 0.2817 1.0000 Mean value of |C.ij|, i.ne.j = 0.3816 Mean value of C.ij, i.ne.j = 0.0141 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 4 <0.05 **** 2 <0.10 ** 0 <0.15 0 <0.20 1 <0.25 * 4 <0.30 **** 4 <0.35 **** 0 <0.40 1 <0.45 * 4 <0.50 **** 2 <0.55 ** 0 <0.60 1 <0.65 * 2 <0.70 ** 1 <0.75 * 0 <0.80 0 <0.85 1 <0.90 * 1 <0.95 * 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0670 WORST FITTING LINES (line number=(o-c)/error): 104= -2.1 58= -2.1 113= -1.8 87= -1.6 72= 1.5 51= 1.5 126= 1.5 _______________________________________________________________________________