ASFIT version 3b.XII.2004 _______________________________________________________________________________ 79Br Bromobenzene, satellite B (v_24=1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5704.0729390444148521055 +- 0.0491078340346984346 B = 994.9225497207005446398 +- 0.0009514482053497779 C = 845.6872192723448051765 +- 0.0007143873516495232 DJ = 0.0000300886707449436 +- 0.0000000141838251040 DJK = 0.0001877139532904981 +- 0.0000000624874188759 DK = 0.0013193943069403071 +- 0.0000953797132484786 dJ = 0.0000049918996432960 +- 0.0000000132257279187 dK = 0.0002206924248164446 +- 0.0000006453753480267 Deviation of fit = 0.047045 Weighted deviation of fit = 0.940909 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1. 98 5 94 97 5 93 173380.3387 -0.0231 0.0500 2.B 97 6 92 96 6 91 173445.3464 B 0.0260 0.0500 2.3E-05 173445.2362 3.B 97 5 92 96 5 91 173445.3464 B 0.0260 0.0500 2.3E-05 173445.4045 4. 96 7 90 95 7 89 173552.7931 -0.0546 0.0500 5. 96 6 90 95 6 89 173555.9680 0.0086 0.0500 6. 95 7 88 94 7 87 173766.3535 -0.0112 0.0500 7. 95 8 88 94 8 87 173724.6969 0.0140 0.0500 ! 8. 127 0 127 126 0 126 215489.6959 -0.0334 0.0500 9. 126 1 125 125 1 124 215502.4457 -0.0025 0.0500 10. 125 2 123 124 2 122 215517.3418 0.0297 0.0500 11. 124 3 121 123 3 120 215536.5678 -0.0470 0.0500 12. 123 4 119 122 4 118 215563.5641 0.0113 0.0500 13. 122 5 117 121 5 116 215602.6692 -0.0256 0.0500 14. 121 7 115 120 7 114 215660.7701 -0.0253 0.0500 15.B 120 8 113 119 8 112 215748.3347 B 0.0059 0.0500 2.1E-05 215748.2853 16.B 120 7 113 119 7 112 215748.3347 B 0.0059 0.0500 2.1E-05 215748.3722 17. 119 9 111 118 9 110 215881.7884 -0.1090 0.0500 18. 119 8 111 118 8 110 215883.3437 -0.0034 0.0500 ! 19. 128 0 128 127 0 127 217177.1850 0.0322 0.0500 20. 127 1 126 126 1 125 217189.8383 -0.0224 0.0500 21. 126 2 124 125 2 123 217204.7255 0.0572 0.0500 22. 125 3 122 124 3 121 217223.8123 -0.0097 0.0500 23. 124 4 120 123 4 119 217250.4878 0.0462 0.0500 24. 123 5 118 122 5 117 217288.9598 -0.0110 0.0500 25.B 121 8 114 120 8 113 217431.4701 B 0.0179 0.0500 2.0E-05 217431.4188 26.B 121 7 114 120 7 113 217431.4701 B 0.0179 0.0500 2.0E-05 217431.4855 27. 120 8 112 119 8 111 217562.6180 0.0372 0.0500 28. 119 10 110 118 10 109 217760.1585 0.0100 0.0500 ! 29. 129 0 129 128 0 128 218864.4819 -0.0325 0.0500 30. 128 1 127 127 1 126 218877.2547 0.0431 0.0500 31. 127 2 125 126 2 124 218891.8658 -0.0988 0.0500 32. 126 3 123 125 3 122 218911.0179 0.0446 0.0500 33. 125 4 121 124 4 120 218937.3043 0.0200 0.0500 34. 124 5 119 123 5 118 218975.2570 0.0365 0.0500 35. 123 6 117 122 6 116 219031.0836 -0.0340 0.0500 36.B 122 8 115 121 8 114 219114.6312 B -0.0394 0.0500 2.0E-05 219114.6451 37.B 122 7 115 121 7 114 219114.6312 B -0.0394 0.0500 2.0E-05 219114.6962 38. 120 9 111 119 9 110 219446.3472 0.0302 0.0500 39. 120 10 111 119 10 110 219434.4188 -0.0481 0.0500 ! ! High K-1 tails ! 40. 94 9 86 93 9 85 173921.5798 0.0037 0.0500 41. 94 23 71 93 23 70 173879.3121 0.0258 0.0500 42. 94 24 70 93 24 69 173800.8245 0.0103 0.0500 43. 94 25 69 93 25 68 173731.6592 0.0399 0.0500 44. 94 30 64 93 30 63 173481.4820 -0.0555 0.0500 45. 94 32 62 93 32 61 173411.4139 0.0176 0.0500 ! 46. 113 12 101 112 12 100 216342.9680 -0.0636 0.0500 47. 113 13 100 112 13 99 216509.1214 0.0091 0.0500 ! 48. 114 13 101 113 13 100 218592.1268 -0.0247 0.0500 ! 49. 115 13 103 114 13 102 216089.6353 -0.0786 0.0500 50. 115 11 104 114 11 103 216192.4208 0.1046 0.0500 51. 115 14 102 114 14 101 216407.6587 -0.0860 0.0500 52. 115 15 100 114 15 99 216531.2836 0.0811 0.0500 53. 115 15 101 114 15 100 216022.3046 -0.0267 0.0500 54. 115 16 99 114 16 98 215512.9218 0.0887 0.0500 ! 55. 116 12 105 115 12 104 216553.4525 -0.0384 0.0500 56. 116 15 101 115 15 100 218593.3727 0.0035 0.0500 57. 116 14 103 115 14 102 218311.1915 -0.0470 0.0500 58. 116 15 102 115 15 101 217975.5624 -0.0367 0.0500 59. 116 16 101 115 16 100 217383.3919 -0.0187 0.0500 60. 116 17 100 115 17 99 216836.6559 -0.0326 0.0500 61. 116 17 99 115 17 98 216850.2040 -0.0183 0.0500 62. 116 18 99 115 18 98 216395.2046 -0.0157 0.0500 63. 116 18 98 115 18 97 216396.6187 -0.0710 0.0500 64.B 116 19 98 115 19 97 216041.2771 B 0.0506 0.0500 1.8E-05 216041.1584 65.B 116 19 97 115 19 96 216041.2771 B 0.0506 0.0500 1.8E-05 216041.2947 66.B 116 20 97 115 20 96 215751.5948 B -0.0074 0.0500 1.7E-05 215751.5967 67.B 116 20 96 115 20 95 215751.5948 B -0.0074 0.0500 1.7E-05 215751.6077 68. 116 21 95 115 21 94 215510.1837 0.0439 0.0500 69. 116 22 94 115 22 93 215305.5934 -0.0149 0.0500 70. 116 23 93 115 23 92 215130.2118 0.0582 0.0500 ! 71. 117 10 107 116 10 106 216547.1161 0.0114 0.0500 72. 117 11 106 116 11 105 219256.0021 0.0407 0.0500 73. 117 11 107 116 11 106 216366.4959 -0.0107 0.0500 74. 117 12 106 116 12 105 218256.5931 -0.0267 0.0500 75. 117 16 102 116 16 101 219338.0139 -0.0529 0.0500 76. 117 16 101 116 16 100 219467.7388 -0.0521 0.0500 77. 117 17 101 116 17 100 218775.8244 -0.0362 0.0500 78. 117 18 99 116 18 98 218320.9081 0.0145 0.0500 79.B 117 19 99 116 19 98 217952.8346 B -0.0450 0.0500 1.8E-05 217952.7875 80.B 117 19 98 116 19 97 217952.8346 B -0.0450 0.0500 1.8E-05 217952.9716 81. 117 20 97 116 20 96 217653.8869 0.0249 0.0500 82. 117 21 96 116 21 95 217404.9304 0.0066 0.0500 83. 117 22 95 116 22 94 217194.4002 0.1101 0.0500 84. 117 23 94 116 23 93 217013.7924 0.0480 0.0500 85. 117 24 93 116 24 92 216857.4044 0.0700 0.0500 86. 117 25 92 116 25 91 216720.6620 0.0524 0.0500 87. 117 31 86 116 31 85 216165.3561 0.0654 0.0500 88. 117 33 84 116 33 83 216043.5504 0.0524 0.0500 89. 117 35 82 116 35 81 215941.0891 0.0219 0.0500 90. 117 39 78 116 39 77 215778.1672 -0.0748 0.0500 91. 117 40 77 116 40 76 215744.1626 -0.0403 0.0500 92. 117 41 76 116 41 75 215712.2402 -0.0513 0.0500 93. 117 42 75 116 42 74 215682.2531 -0.0420 0.0500 94. 118 10 108 117 10 107 218186.3957 0.0296 0.0500 95. 118 11 108 117 11 107 218038.6099 -0.0019 0.0500 96. 118 21 98 117 21 97 219300.8361 0.0043 0.0500 97. 118 22 96 117 22 95 219084.0165 0.0820 0.0500 98. 118 25 93 117 25 92 218596.8596 0.0311 0.0500 99. 118 33 85 117 33 84 217901.8220 0.0219 0.0500 100. 118 34 84 117 34 83 217847.1364 0.0232 0.0500 101. 118 35 83 117 35 82 217796.8428 0.0589 0.0500 102. 118 37 81 117 37 80 217707.2379 -0.0114 0.0500 103. 118 38 80 117 38 79 217667.1701 -0.0647 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.047045 96 Distinct lines in fit Sigma.w = 0.940909 88 Degrees of freedom A /MHz 5704.072(49) LJK /mHz 0.0 B /MHz 994.92254(95) LKKJ/mHz 0.0 C /MHz 845.68721(71) LK /mHz 0.0 DJ /kHz 0.030088(14) lJ /mHz 0.0 DJK /kHz 0.187713(62) lJK /mHz 0.0 DK /kHz 1.319(95) lKJ /mHz 0.0 dJ /kHz 0.004991(13) lK /mHz 0.0 dK /kHz 0.22069(64) 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 0.6496 1.0000 C -0.8135 -0.8363 1.0000 DJ -0.2378 0.5473 -0.0831 1.0000 DJK 0.1335 -0.2123 0.1611 -0.4152 1.0000 DK 0.8586 0.2587 -0.4901 -0.5040 0.2419 1.0000 dJ 0.5072 0.9629 -0.8382 0.6025 -0.3356 0.0833 1.0000 dK -0.0089 0.4261 -0.3369 0.5921 -0.4605 -0.0567 0.5292 1.0000 Mean value of |C.ij|, i.ne.j = 0.4351 Mean value of C.ij, i.ne.j = 0.0330 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 3 <0.10 *** 1 <0.15 * 1 <0.20 * 3 <0.25 *** 1 <0.30 * 2 <0.35 ** 0 <0.40 2 <0.45 ** 2 <0.50 ** 4 <0.55 **** 1 <0.60 * 2 <0.65 ** 0 <0.70 0 <0.75 0 <0.80 3 <0.85 *** 1 <0.90 * 0 <0.95 1 <1.00 * _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0820 WORST FITTING LINES (line number=(o-c)/error): 83= 2.2 17= -2.2 50= 2.1 31= -2.0 54= 1.8 51= -1.7 97= 1.6 _______________________________________________________________________________