ASFIT version 3b.XII.2004 _______________________________________________________________________________ Iodobenzene, v_24=1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5711.6098842628725833492 +- 0.0696934413062429703 B = 750.4344658110878754087 +- 0.0006157626329054641 C = 662.2325187163686450731 +- 0.0009822917597755627 DJ = 0.0000196176973588038 +- 0.0000000065810993922 DJK = 0.0001595050536045236 +- 0.0000002725422013125 DK = 0.0018016458417373584 +- 0.0001106967902204070 dJ = 0.0000025101467789261 +- 0.0000000069649131702 dK = 0.0001745090109920588 +- 0.0000004531376897969 HJK = 0.0000000001226342977 +- 0.0000000000060016360 Deviation of fit = 0.049868 Weighted deviation of fit = 0.997353 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1. 163 0 163 162 0 162 216300.3491 -0.0290 0.0500 2. 162 1 161 161 1 160 216311.7161 -0.0254 0.0500 3. 161 2 159 160 2 158 216324.8922 -0.0012 0.0500 4. 160 3 157 159 3 156 216341.7880 0.0063 0.0500 5. 159 4 155 158 4 154 216365.1326 0.0237 0.0500 6. 158 5 153 157 5 152 216398.7211 -0.0071 0.0500 7. 157 6 151 156 6 150 216448.3540 0.0139 0.0500 8.B 156 8 149 155 8 148 216522.7798 B -0.0070 0.0500 8.3E-06 216522.7166 9.B 156 7 149 155 7 148 216522.7798 B -0.0070 0.0500 8.3E-06 216522.8569 10. 155 9 147 154 9 146 216635.7612 -0.0467 0.0500 11. 154 9 145 153 9 144 216830.1710 -0.0626 0.0500 12. 153 11 143 152 11 142 217024.9645 -0.0415 0.0500 13. 153 10 143 152 10 142 217233.0700 -0.0183 0.0500 ! 14. 164 0 164 163 0 163 217620.1261 -0.0086 0.0500 15. 163 1 162 162 1 161 217631.4730 -0.0205 0.0500 16. 162 2 160 161 2 159 217644.6132 0.0027 0.0500 17. 161 3 158 160 3 157 217661.4133 0.0115 0.0500 18. 160 4 156 159 4 155 217684.5229 0.0034 0.0500 19. 159 5 154 158 5 153 217717.7453 0.0110 0.0500 20. 158 6 152 157 6 151 217766.5834 -0.0192 0.0500 21.B 157 8 150 156 8 149 217839.7190 B 0.0145 0.0500 8.1E-06 217839.6469 22.B 157 7 150 156 7 149 217839.7190 B 0.0145 0.0500 8.1E-06 217839.7622 23. 156 9 148 155 9 147 217950.4038 -0.0078 0.0500 24. 156 8 148 155 8 147 217952.1147 -0.0399 0.0500 25. 155 10 146 154 10 145 218117.4931 0.0874 0.0500 26. 155 9 146 154 9 145 218137.8518 -0.0052 0.0500 27. 154 10 144 153 10 143 218517.0881 -0.0049 0.0500 28. 154 11 144 153 11 143 218337.2464 0.0242 0.0500 ! 29. 165 0 165 164 0 164 218939.8221 -0.0117 0.0500 30. 164 1 163 163 1 162 218951.2082 0.0198 0.0500 31. 163 2 161 162 2 160 218964.2908 0.0197 0.0500 32. 162 3 159 161 3 158 218980.9957 0.0281 0.0500 33. 161 4 157 160 4 156 219003.9151 0.0341 0.0500 34. 160 5 155 159 5 154 219036.7131 0.0118 0.0500 35. 159 6 153 158 6 152 219084.8629 0.0157 0.0500 36.B 158 8 151 157 8 150 219156.6490 B 0.0020 0.0500 8.0E-06 219156.5996 37.B 158 7 151 157 7 150 219156.6490 B 0.0020 0.0500 8.0E-06 219156.6944 38. 157 8 149 156 8 148 219266.5695 0.0148 0.0500 39. 157 9 149 156 9 148 219265.0289 -0.0754 0.0500 40. 156 9 147 155 9 146 219446.0959 -0.0126 0.0500 ! ! High K-1 tails ! 41. 119 10 109 118 10 108 173480.5683 0.0351 0.0500 42. 120 9 111 119 9 110 173638.9610 -0.0103 0.0500 43. 121 11 111 120 11 110 173534.5480 -0.0004 0.0500 44. 121 12 110 120 12 109 173422.5085 0.0201 0.0500 45. 121 12 109 120 12 108 173946.3980 -0.1248 0.0500 ! 46. 123 33 90 122 33 89 173929.7582 0.0015 0.0500 47. 123 34 89 122 34 88 173907.7604 -0.0471 0.0500 48. 123 36 87 122 36 86 173868.4156 -0.0106 0.0500 49. 123 38 85 122 38 84 173833.9238 -0.0456 0.0500 50. 123 44 79 122 44 78 173751.0199 0.0420 0.0500 ! 51. 122 8 114 121 8 113 173676.7333 -0.0500 0.0500 52. 122 15 108 121 15 107 173885.7968 0.0299 0.0500 53. 122 15 107 121 15 106 173887.0722 0.0454 0.0500 54.B 122 16 107 121 16 106 173661.2086 B 0.0544 0.0500 1.0E-05 173661.1017 55.B 122 16 106 121 16 105 173661.2086 B 0.0544 0.0500 1.0E-05 173661.2068 56. 122 17 106 121 17 105 173481.8090 0.0468 0.0500 ! 57. 149 12 137 148 12 136 216986.2588 -0.0319 0.0500 58. 149 13 136 148 13 135 216822.8494 -0.0480 0.0500 ! 59. 150 14 136 149 14 135 216558.1431 0.0320 0.0500 60. 150 12 138 149 12 137 218324.7593 0.0713 0.0500 ! 61. 151 11 140 150 11 139 217071.9626 0.0582 0.0500 62. 151 13 139 150 13 138 216648.8555 -0.0339 0.0500 63. 151 14 138 150 14 137 216788.7365 -0.0277 0.0500 64. 151 14 137 150 14 136 218163.0336 -0.0308 0.0500 65. 151 15 137 150 15 136 216441.0594 0.0962 0.0500 66. 151 16 135 150 16 134 216028.5649 0.0178 0.0500 ! 67. 152 15 137 151 15 136 218269.0558 -0.0420 0.0500 68. 152 13 140 151 13 139 218046.5641 -0.0334 0.0500 69. 152 15 138 151 15 137 217918.1919 0.0470 0.0500 70. 152 16 136 151 16 135 217511.5101 -0.0246 0.0500 71. 152 16 137 151 16 136 217455.9581 -0.0269 0.0500 72. 152 12 141 151 12 140 217120.4252 -0.0455 0.0500 73. 152 17 135 151 17 134 217055.0060 -0.0232 0.0500 74. 152 18 135 151 18 134 216720.9325 -0.0794 0.0500 75.B 152 19 134 151 19 133 216458.2126 B 0.0421 0.0500 7.1E-06 216458.1375 76.B 152 19 133 151 19 132 216458.2126 B 0.0421 0.0500 7.1E-06 216458.2035 77. 152 20 132 151 20 131 216242.4872 0.0315 0.0500 78.E 152 21 131 151 21 130 216062.3228 0.2221 0.0500--excl ! 79. 153 13 141 152 13 140 219438.8135 -0.0229 0.0500 80. 153 15 139 152 15 138 219394.9517 0.0258 0.0500 81. 153 16 137 152 16 136 218997.0750 0.0164 0.0500 82. 153 16 138 152 16 137 218930.8885 0.0120 0.0500 83. 153 17 137 152 17 136 218513.4141 0.0060 0.0500 84. 153 17 136 152 17 135 218521.9241 0.0294 0.0500 85.B 153 19 135 152 19 134 217908.0890 B -0.0779 0.0500 7.0E-06 217908.1254 86.B 153 19 134 152 19 133 217908.0890 B -0.0779 0.0500 7.0E-06 217908.2085 87. 153 20 133 152 20 132 217687.2380 0.0167 0.0500 88. 153 21 132 152 21 131 217502.7759 0.0918 0.0500 89. 153 22 131 152 22 130 217346.1595 0.0214 0.0500 90. 153 23 130 152 23 129 217211.6874 0.0265 0.0500 91. 153 24 129 152 24 128 217094.9247 -0.0080 0.0500 92. 153 25 128 152 25 127 216992.7299 0.0226 0.0500 93. 153 32 121 152 32 120 216526.8825 0.1183 0.0500 94. 153 33 120 152 33 119 216482.6632 0.1015 0.0500 95.? 153 34 119 152 34 118 216442.0639 0.1523 0.0500 >3*Err 96. 153 35 118 152 35 117 216404.3948 0.0070 0.0500 ! 97.B 154 19 136 153 19 135 219358.8129 B -0.0108 0.0500 6.9E-06 219358.7715 98.B 154 19 135 153 19 134 219358.8129 B -0.0108 0.0500 6.9E-06 219358.8759 99. 154 20 134 153 20 133 219132.5210 -0.0003 0.0500 100. 154 22 132 153 22 131 218783.6916 0.0250 0.0500 101. 154 23 131 153 23 130 218646.2768 0.0122 0.0500 102. 154 24 130 153 24 129 218527.0404 -0.0122 0.0500 103. 154 25 129 153 25 128 218422.6556 -0.0353 0.0500 104. 154 27 127 153 27 126 218248.7513 -0.0620 0.0500 105. 154 28 126 153 28 125 218175.6431 -0.0472 0.0500 106. 154 29 125 153 29 124 218109.8283 -0.1270 0.0500 107. 154 30 124 153 30 123 218050.5355 -0.0204 0.0500 108. 154 32 122 153 32 121 217947.5149 0.0780 0.0500 109. 154 33 121 153 33 120 217902.4284 0.0391 0.0500 110. 154 35 119 153 35 118 217822.7005 -0.0402 0.0500 111. 154 40 114 153 40 113 217667.9630 -0.1356 0.0500 ! 112. 155 32 123 154 32 122 219368.2795 0.0602 0.0500 113. 155 33 122 154 33 121 219322.3514 0.0364 0.0500 114. 155 34 121 154 34 120 219280.1351 0.0210 0.0500 115. 155 35 120 154 35 119 219241.1170 -0.0550 0.0500 116. 155 37 118 154 37 117 219171.4956 -0.1005 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.049868 108 Distinct lines in fit Sigma.w = 0.997353 99 Degrees of freedom A /MHz 5711.609(69) LJK /mHz 0.0 B /MHz 750.43446(61) LKKJ/mHz 0.0 C /MHz 662.23251(98) LK /mHz 0.0 DJ /kHz 0.0196176(65) lJ /mHz 0.0 DJK /kHz 0.15950(27) lJK /mHz 0.0 DK /kHz 1.80(11) lKJ /mHz 0.0 dJ /kHz 0.0025101(69) lK /mHz 0.0 dK /kHz 0.17450(45) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0001226(60) 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 0.8356 1.0000 C -0.8809 -0.8507 1.0000 DJ -0.6882 -0.3181 0.7286 1.0000 DJK -0.3107 -0.1339 0.4943 0.6587 1.0000 DK 0.7682 0.4199 -0.4532 -0.5046 -0.1738 1.0000 dJ 0.8007 0.9449 -0.9466 -0.4801 -0.3284 0.3063 1.0000 dK 0.1417 0.3069 -0.2674 0.1341 -0.1032 0.2068 0.3400 1.0000 HJK -0.2407 -0.0484 0.4100 0.6318 0.9831 -0.1435 -0.2348 -0.0515 HJK HJK 1.0000 Mean value of |C.ij|, i.ne.j = 0.4520 Mean value of C.ij, i.ne.j = 0.0543 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 1 <0.10 * 5 <0.15 ***** 1 <0.20 * 3 <0.25 *** 1 <0.30 * 6 <0.35 ****** 0 <0.40 2 <0.45 ** 3 <0.50 *** 1 <0.55 * 0 <0.60 1 <0.65 * 2 <0.70 ** 1 <0.75 * 1 <0.80 * 2 <0.85 ** 2 <0.90 ** 2 <0.95 ** 1 <1.00 * _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0811 WORST FITTING LINES (line number=(o-c)/error): 95= 3.0 111= -2.7 106= -2.5 45= -2.5 93= 2.4 94= 2.0 116= -2.0 _______________________________________________________________________________