ASFIT version 3b.XII.2004 _______________________________________________________________________________ 81Br Bromobenzene, satellite B (v_24=1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5704.2613038950539703364 +- 0.0388347917937535425 B = 984.7275180217289971552 +- 0.0005883757640860882 C = 838.3031555881505028083 +- 0.0004035392193232153 DJ = 0.0000295608574896462 +- 0.0000000109689569673 DJK = 0.0001847188505692687 +- 0.0000000825063870428 DK = 0.0015748727020580169 +- 0.0000854159315234597 dJ = 0.0000048702778105381 +- 0.0000000072605395626 dK = 0.0002171675163566585 +- 0.0000005261637430092 Deviation of fit = 0.047236 Weighted deviation of fit = 0.944713 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1. 102 1 101 101 1 100 173460.0781 -0.0345 0.0500 2. 101 2 99 100 2 98 173477.0335 -0.0025 0.0500 3. 100 3 97 99 3 96 173501.9216 -0.0273 0.0500 4. 99 4 95 98 4 94 173541.3473 -0.0057 0.0500 5.B 98 6 93 97 6 92 173605.8479 B 0.0218 0.0500 2.3E-05 173605.7422 6.B 98 5 93 97 5 92 173605.8479 B 0.0218 0.0500 2.3E-05 173605.9099 7. 97 7 91 96 7 90 173712.5032 0.0093 0.0500 8. 97 6 91 96 6 90 173715.6601 0.0763 0.0500 9. 96 7 89 95 7 88 173924.1223 -0.0202 0.0500 ! 10. 128 0 128 127 0 127 215281.8277 -0.0043 0.0500 11. 127 1 126 126 1 125 215294.5023 0.0117 0.0500 12. 126 2 124 125 2 123 215309.2784 -0.0078 0.0500 13. 125 3 122 124 3 121 215328.5125 0.0049 0.0500 14. 124 4 120 123 4 119 215355.3360 -0.0089 0.0500 15. 123 5 118 122 5 117 215394.3380 -0.0218 0.0500 16. 122 6 116 121 6 115 215452.2933 -0.0108 0.0500 17.B 121 8 114 120 8 113 215539.6278 B -0.0113 0.0500 2.0E-05 215539.5930 18.B 121 7 114 120 7 113 215539.6278 B -0.0113 0.0500 2.0E-05 215539.6851 19. 120 9 112 119 9 111 215672.9612 -0.0053 0.0500 20. 120 8 112 119 8 111 215674.5435 0.0501 0.0500 ! 21. 129 0 129 128 0 128 216954.4781 -0.0040 0.0500 22. 128 1 127 127 1 126 216967.1293 0.0000 0.0500 23. 127 2 125 126 2 124 216981.8702 0.0014 0.0500 24. 126 3 123 125 3 122 217000.9454 0.0033 0.0500 25. 125 4 121 124 4 120 217027.4653 0.0014 0.0500 26. 124 5 119 123 5 118 217065.8620 -0.0093 0.0500 27. 123 6 117 122 6 116 217122.6747 -0.0267 0.0500 28. 122 8 115 121 8 114 217208.0193 0.0309 0.0500 29. 122 7 115 121 7 114 217208.0193 -0.0401 0.0500 30. 121 9 113 120 9 112 217337.8107 -0.0015 0.0500 ! 31. 130 0 130 129 0 129 218627.0655 -0.0051 0.0500 32. 129 1 128 128 1 127 218639.7020 -0.0048 0.0500 33. 128 2 126 127 2 125 218654.4067 0.0149 0.0500 34. 127 3 124 126 3 123 218673.3322 0.0109 0.0500 35. 126 4 122 125 4 121 218699.5181 -0.0187 0.0500 36. 125 5 120 124 5 119 218737.3737 0.0175 0.0500 37. 124 6 118 123 6 117 218793.2331 0.1215 0.0500 38.B 123 8 116 122 8 115 218876.4763 B -0.0256 0.0500 2.0E-05 218876.4746 39.B 123 7 116 122 7 115 218876.4763 B -0.0256 0.0500 2.0E-05 218876.5293 40. 122 9 114 121 9 113 219002.8033 -0.0852 0.0500 ! ! High K-1 tails ! 41. 92 11 81 91 11 80 173585.5375 0.0121 0.0500 42. 94 10 85 93 10 84 173973.3579 -0.0644 0.0500 43. 94 15 80 93 15 79 173514.1522 -0.0350 0.0500 44. 95 24 71 94 24 70 173961.6910 0.0942 0.0500 ! 45. 116 16 101 115 16 100 215171.9341 -0.0222 0.0500 46. 116 16 100 115 16 99 215249.7058 -0.0269 0.0500 ! 47. 114 12 102 113 12 101 216127.7007 -0.0057 0.0500 48. 114 13 101 113 13 100 216220.1283 -0.0467 0.0500 ! 49. 115 12 103 114 12 102 217792.9928 0.0129 0.0500 50. 115 13 102 114 13 101 218287.4350 -0.0347 0.0500 51. 115 14 101 114 14 100 216047.9961 -0.0009 0.0500 ! 52. 116 14 102 115 14 101 218211.3069 0.0097 0.0500 53. 116 15 102 115 15 101 215757.9218 -0.0113 0.0500 ! 54. 117 15 102 116 15 101 218280.0269 -0.0390 0.0500 55. 117 13 105 116 13 104 217639.9945 -0.0217 0.0500 56. 117 11 106 116 11 105 217525.2690 0.0697 0.0500 57. 117 16 102 116 16 101 217104.3853 -0.0609 0.0500 58. 117 17 100 116 17 99 216578.5754 0.0937 0.0500 59. 117 17 101 116 17 100 216565.7562 -0.0030 0.0500 60. 117 12 106 116 12 105 216333.0506 0.0157 0.0500 61. 117 18 100 116 18 99 216131.2701 -0.0103 0.0500 62.B 117 19 98 116 19 97 215782.7179 B -0.1006 0.0500 1.7E-05 215782.8820 63.B 117 19 99 116 19 98 215782.7179 B -0.1006 0.0500 1.7E-05 215782.7550 64. 117 21 96 116 21 95 215259.8188 0.0349 0.0500 ! 65. 118 11 107 117 11 106 219048.1956 0.0506 0.0500 66. 118 11 108 117 11 107 216154.7939 -0.0971 0.0500 67. 118 12 107 117 12 106 218022.3895 -0.0861 0.0500 68. 118 13 106 117 13 105 219414.5669 -0.0521 0.0500 69. 118 16 102 117 16 101 219161.3020 0.0194 0.0500 70. 118 16 103 117 16 102 219038.9542 0.1085 0.0500 71. 118 17 101 117 17 100 218501.2150 -0.0097 0.0500 72. 118 17 102 117 17 101 218484.8815 0.0323 0.0500 73.B 118 19 99 117 19 98 217675.0975 B 0.0191 0.0500 1.7E-05 217675.1640 74.B 118 19 100 117 19 99 217675.0975 B 0.0191 0.0500 1.7E-05 217674.9928 75.B 118 20 98 117 20 97 217380.7495 B 0.0245 0.0500 1.7E-05 217380.7320 76.B 118 20 99 117 20 98 217380.7495 B 0.0245 0.0500 1.7E-05 217380.7180 77. 118 22 96 117 22 95 216928.1896 0.0458 0.0500 78. 118 23 95 117 23 94 216750.2982 0.0103 0.0500 79. 118 24 94 117 24 93 216596.2665 0.0795 0.0500 80. 118 27 91 117 27 90 216237.4513 -0.0257 0.0500 81. 118 28 90 117 28 89 216143.4748 -0.0268 0.0500 82. 118 29 89 117 29 88 216059.1536 -0.0096 0.0500 83. 118 35 83 117 35 82 215693.0913 -0.0130 0.0500 ! 84. 119 9 110 118 9 109 215896.3205 0.0109 0.0500 85. 119 10 109 118 10 108 217966.2061 -0.0503 0.0500 86. 119 11 109 118 11 108 217812.7985 0.0810 0.0500 87.B 119 20 99 118 20 98 219265.1232 B 0.0005 0.0500 1.7E-05 219265.1323 88.B 119 20 100 118 20 99 219265.1232 B 0.0005 0.0500 1.7E-05 219265.1131 89. 119 22 97 118 22 96 218798.9598 0.0205 0.0500 90. 119 23 96 118 23 95 218616.0256 0.0323 0.0500 91. 119 24 95 118 24 94 218457.6895 0.1083 0.0500 92. 119 26 93 118 26 92 218197.2127 -0.0404 0.0500 93. 119 28 91 118 28 90 217992.7934 0.1020 0.0500 94. 119 35 84 118 35 83 217530.7580 -0.0148 0.0500 95. 119 37 82 118 37 81 217442.4049 -0.1050 0.0500 96. 119 38 81 118 38 80 217403.0541 -0.0065 0.0500 ! 97. 120 10 111 119 10 110 217536.0824 -0.0546 0.0500 98. 120 11 110 119 11 109 219469.5912 -0.0564 0.0500 ! 99. 121 10 112 120 10 111 219195.8462 0.0203 0.0500 100. 121 9 112 120 9 111 219208.3127 0.0298 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.047236 93 Distinct lines in fit Sigma.w = 0.944713 85 Degrees of freedom A /MHz 5704.261(38) LJK /mHz 0.0 B /MHz 984.72751(58) LKKJ/mHz 0.0 C /MHz 838.30315(40) LK /mHz 0.0 DJ /kHz 0.029560(10) lJ /mHz 0.0 DJK /kHz 0.184718(82) lJK /mHz 0.0 DK /kHz 1.574(85) lKJ /mHz 0.0 dJ /kHz 0.0048702(72) lK /mHz 0.0 dK /kHz 0.21716(52) 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 0.5845 1.0000 C -0.7195 -0.6168 1.0000 DJ -0.3141 0.5275 0.1967 1.0000 DJK -0.0197 -0.2087 0.1393 -0.2677 1.0000 DK 0.9042 0.3116 -0.5103 -0.4394 -0.0051 1.0000 dJ 0.3194 0.8997 -0.6618 0.5817 -0.2907 0.0168 1.0000 dK -0.2132 0.1488 -0.0957 0.4676 -0.2152 -0.0765 0.3182 1.0000 Mean value of |C.ij|, i.ne.j = 0.3597 Mean value of C.ij, i.ne.j = 0.0272 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 3 <0.05 *** 2 <0.10 ** 2 <0.15 ** 1 <0.20 * 3 <0.25 *** 2 <0.30 ** 4 <0.35 **** 0 <0.40 1 <0.45 * 1 <0.50 * 2 <0.55 ** 2 <0.60 ** 1 <0.65 * 1 <0.70 * 1 <0.75 * 0 <0.80 0 <0.85 1 <0.90 * 1 <0.95 * 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 41. 92 11 81 91 11 80 173585.5375 0.0121 0.6075 mean of all values = 0.0831 WORST FITTING LINES (line number=(o-c)/error): 37= 2.4 70= 2.2 91= 2.2 95= -2.1 93= 2.0 62= -2.0 66= -1.9 _______________________________________________________________________________