ASFIT version 3b.XII.2004 _______________________________________________________________________________ Iodobenzene, v_11=1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5666.5813195246191753540 +- 0.0829252320388103592 B = 749.7456439040482791825 +- 0.0007733775649657114 C = 662.2517767571355307155 +- 0.0011196068062210699 DJ = 0.0000198761352295378 +- 0.0000000066355586392 DJK = 0.0001451705140621309 +- 0.0000000698321090550 DK = 0.0011790926788043533 +- 0.0001200603922879698 dJ = 0.0000025576053626795 +- 0.0000000082335670367 dK = 0.0001538760125767030 +- 0.0000004721494281369 Deviation of fit = 0.044906 Weighted deviation of fit = 0.898118 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1.B 163 0 163 162 0 162 216297.6595 B -0.1125 0.0500 8.4E-06 216297.9398 2.B 162 1 161 161 1 160 216297.6595 B -0.1125 0.0500 8.3E-06 216297.6029 3. 160 3 157 159 3 156 216304.3096 -0.0258 0.0500 4. 159 4 155 158 4 154 216315.9558 -0.0495 0.0500 5. 158 5 153 157 5 152 216337.9287 0.0139 0.0500 6.B 157 7 151 156 7 150 216375.7156 B 0.0151 0.0500 8.2E-06 216375.6969 7.B 157 6 151 156 6 150 216375.7156 B 0.0151 0.0500 8.2E-06 216375.7041 8.B 156 8 149 155 8 148 216438.0873 B -0.0338 0.0500 8.3E-06 216438.0524 9.B 156 7 149 155 7 148 216438.0873 B -0.0338 0.0500 8.3E-06 216438.1899 10. 155 9 147 154 9 146 216538.7134 -0.0499 0.0500 11. 155 8 147 154 8 146 216540.8680 0.0530 0.0500 ! 12.B 164 0 164 163 0 163 217617.5341 B 0.0275 0.0500 8.2E-06 217617.6793 13.B 163 1 162 162 1 161 217617.5341 B 0.0275 0.0500 8.2E-06 217617.3328 14. 162 2 160 161 2 159 217618.7783 -0.0047 0.0500 15. 161 3 158 160 3 157 217623.9464 0.0209 0.0500 16. 160 4 156 159 4 155 217635.3438 -0.0402 0.0500 17.B 158 6 152 157 6 151 217693.9607 B 0.0240 0.0500 8.1E-06 217693.9396 18.B 158 7 152 157 7 151 217693.9607 B 0.0240 0.0500 8.1E-06 217693.9338 19.B 157 8 150 156 8 149 217755.0125 B -0.0105 0.0500 8.1E-06 217754.9665 20.B 157 7 150 156 7 149 217755.0125 B -0.0105 0.0500 8.1E-06 217755.0795 21.E 156 9 148 155 9 147 217853.5535 0.1818 0.0500--excl 22. 156 8 148 155 8 147 217855.0749 -0.0053 0.0500 ! 23.B 164 1 163 163 1 162 218937.2522 B 0.0691 0.0500 8.1E-06 218937.0046 24.B 165 0 165 164 0 164 218937.2522 B 0.0691 0.0500 8.1E-06 218937.3607 25. 163 2 161 162 2 160 218938.4111 -0.0051 0.0500 26. 162 3 159 161 3 158 218943.5638 0.1033 0.0500 27. 161 4 157 160 4 156 218954.7460 0.0334 0.0500 28. 160 5 155 159 5 154 218975.8236 -0.0004 0.0500 29.B 159 7 153 158 7 152 219012.0865 B -0.0669 0.0500 8.0E-06 219012.1510 30.B 159 6 153 158 6 152 219012.0865 B -0.0669 0.0500 8.0E-06 219012.1558 31. 157 8 149 156 8 148 219169.5779 0.0896 0.0500 32. 157 9 149 156 9 148 219168.0171 -0.0497 0.0500 33. 156 10 147 155 10 146 219318.9517 -0.0018 0.0500 ! ! High K-1 tails ! 34. 120 9 111 119 9 110 173512.6322 0.0029 0.0500 35. 121 11 111 120 11 110 173429.1065 0.0010 0.0500 36. 121 12 109 120 12 108 173843.3605 -0.0055 0.0500 37. 122 8 114 121 8 113 173573.0089 0.0359 0.0500 38. 122 15 108 121 15 107 173790.1110 -0.0136 0.0500 39. 122 15 107 121 15 106 173791.3747 -0.0138 0.0500 ! 40. 149 12 137 148 12 136 216821.1518 -0.0030 0.0500 ! 41. 150 12 138 149 12 137 218158.0620 -0.0464 0.0500 42. 150 14 136 149 14 135 216423.3788 -0.0082 0.0500 ! 43. 151 11 140 150 11 139 216920.2325 -0.0472 0.0500 44. 151 12 139 150 12 138 219475.0883 0.0225 0.0500 45. 151 13 139 150 13 138 216512.2181 -0.0138 0.0500 46. 151 14 138 150 14 137 216654.4609 0.0466 0.0500 47. 151 14 137 150 14 136 218026.3994 0.0029 0.0500 ! 48.B 152 11 141 151 11 140 218137.8521 B 0.0294 0.0500 8.6E-06 218137.6088 49.B 152 15 137 151 15 136 218137.8521 B 0.0294 0.0500 8.1E-06 218138.0501 50. 152 12 141 151 12 140 216987.1749 0.0282 0.0500 51. 152 13 140 151 13 139 217909.0082 0.0905 0.0500 52.B 153 21 132 152 21 131 217384.3539 B 0.0047 0.0500 6.6E-06 217384.5070 53.B 152 16 136 151 16 135 217384.3539 B 0.0047 0.0500 7.8E-06 217384.2169 54. 152 16 137 151 16 136 217328.5118 -0.0160 0.0500 55. 152 17 135 151 17 134 216930.5288 -0.0547 0.0500 56. 152 17 136 151 17 135 216923.6089 0.0327 0.0500 57. 152 18 134 151 18 133 216599.6841 0.0500 0.0500 58.E 152 18 135 151 18 134 216598.6921 -0.2054 0.0500--excl 59. 152 20 132 151 20 131 216123.9097 0.0102 0.0500 ! 60. 153 10 143 152 10 142 217106.5361 -0.0215 0.0500 61. 153 12 142 152 12 141 218323.3078 -0.0039 0.0500 62. 153 13 141 152 13 140 219300.1899 0.0149 0.0500 63. 153 16 137 152 16 136 218868.4559 -0.0406 0.0500 64. 153 16 138 152 16 137 218802.1624 0.0084 0.0500 65. 153 18 135 152 18 134 218055.4198 0.0305 0.0500 66. 153 18 136 152 18 135 218054.4832 0.0054 0.0500 67.B 153 19 134 152 19 133 217786.8873 B -0.0230 0.0500 7.0E-06 217786.9521 68.B 153 19 135 152 19 134 217786.8873 B -0.0230 0.0500 7.0E-06 217786.8686 69. 153 20 133 152 20 132 217567.6268 0.0020 0.0500 70. 153 22 131 152 22 130 217229.2143 0.0216 0.0500 71. 153 29 124 152 29 123 216574.8761 -0.0330 0.0500 72. 153 32 121 152 32 120 216417.0525 -0.0621 0.0500 73. 153 34 119 152 34 118 216333.2606 0.0525 0.0500 74. 153 35 118 152 35 117 216296.2110 0.0824 0.0500 75. 153 36 117 152 36 116 216261.9022 0.1067 0.0500 ! 76. 154 10 144 153 10 143 218390.9961 0.0058 0.0500 77. 154 10 145 153 10 144 216696.1449 0.0163 0.0500 78. 154 11 144 153 11 143 218214.2527 -0.0210 0.0500 79.B 154 19 136 153 19 135 219236.4740 B -0.0110 0.0500 6.9E-06 219236.4325 80.B 154 19 135 153 19 134 219236.4740 B -0.0110 0.0500 6.9E-06 219236.5374 81. 154 21 133 153 21 132 218824.5000 -0.0180 0.0500 82. 154 22 132 153 22 131 218665.7547 0.0256 0.0500 83. 154 23 131 153 23 130 218529.4670 0.0366 0.0500 84. 154 24 130 153 24 129 218411.1397 -0.0587 0.0500 85. 154 25 129 153 25 128 218307.7235 0.0076 0.0500 86. 154 26 128 153 26 127 218216.3743 -0.0610 0.0500 87. 154 27 127 153 27 126 218135.3059 -0.0560 0.0500 88. 154 32 122 153 32 121 217836.8444 -0.0704 0.0500 89. 154 33 121 153 33 120 217792.2874 -0.0692 0.0500 ! 90. 155 10 146 154 10 145 218007.5095 0.0048 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.044906 76 Distinct lines in fit Sigma.w = 0.898118 68 Degrees of freedom A /MHz 5666.581(82) LJK /mHz 0.0 B /MHz 749.74564(77) LKKJ/mHz 0.0 C /MHz 662.2517(11) LK /mHz 0.0 DJ /kHz 0.0198761(66) lJ /mHz 0.0 DJK /kHz 0.145170(69) lJK /mHz 0.0 DK /kHz 1.17(12) lKJ /mHz 0.0 dJ /kHz 0.0025576(82) lK /mHz 0.0 dK /kHz 0.15387(47) 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 0.8736 1.0000 C -0.9307 -0.8887 1.0000 DJ -0.6750 -0.3204 0.6871 1.0000 DJK -0.3882 -0.4322 0.4127 0.1150 1.0000 DK 0.8211 0.5367 -0.6032 -0.5820 -0.2600 1.0000 dJ 0.8652 0.9655 -0.9554 -0.4547 -0.4503 0.4708 1.0000 dK 0.3035 0.3993 -0.3732 0.0562 -0.2469 0.3343 0.4117 1.0000 Mean value of |C.ij|, i.ne.j = 0.5291 Mean value of C.ij, i.ne.j = -0.0110 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 1 <0.10 * 1 <0.15 * 0 <0.20 1 <0.25 * 1 <0.30 * 3 <0.35 *** 3 <0.40 *** 3 <0.45 *** 3 <0.50 *** 1 <0.55 * 1 <0.60 * 1 <0.65 * 2 <0.70 ** 0 <0.75 0 <0.80 1 <0.85 * 3 <0.90 *** 1 <0.95 * 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 36. 121 12 109 120 12 108 173843.3605 -0.0055 0.5430 37. 122 8 114 121 8 113 173573.0089 0.0359 0.5419 mean of all values = 0.1058 WORST FITTING LINES (line number=(o-c)/error): 1= -2.2 75= 2.1 26= 2.1 51= 1.8 31= 1.8 74= 1.6 88= -1.4 _______________________________________________________________________________