ASFIT version 29.V.2015 _______________________________________________________________________________ Salicyl aldehyde, vc state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3213.7503524310673128639 +- 0.0006647944390211510 B = 1492.6183963297189620789 +- 0.0002474660781798718 C = 1018.2473328683579438803 +- 0.0002009120711597352 DJ = 0.0000390222850838061 +- 0.0000002770338548364 DJK = 0.0001596086908838904 +- 0.0000032004500610808 DK = 0.0003544526068459689 +- 0.0000249263243070072 dJ = 0.0000111546013466126 +- 0.0000001390371587193 dK = 0.0001295238446850605 +- 0.0000020753877350788 HJK = -0.0000000000162000000 HKJ = -0.0000000003940000000 HK = 0.0000000003030000000 Deviation of fit = 0.041082 Weighted deviation of fit = 1.089186 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! bands ! type-II bandheads ! 1. 103 0 103 102 0 102 210705.4924 0.0007 0.0500 2. 104 0 104 103 0 103 212739.9124 0.0936 0.0500 3. 105 0 105 104 0 104 214774.0890 -0.0150 0.0500 4. 106 0 106 105 0 105 216808.3439 -0.0030 0.0500 5. 112 0 112 111 0 111 229012.9965 0.1025 0.0500 ! 6. 102 1 101 101 1 100 210710.2324 -0.0258 0.0500 7. 103 1 102 102 1 101 212744.5917 0.0071 0.0500 8. 104 1 103 103 1 102 214778.8349 -0.0344 0.0500 9. 105 1 104 104 1 103 216813.0773 -0.0345 0.0500 10. 111 1 110 110 1 109 229017.6867 0.0281 0.0500 ! 11. 101 2 99 100 2 98 210715.1703 -0.0717 0.0500 12. 102 2 100 101 2 99 212749.5371 -0.0214 0.0500 13. 103 2 101 102 2 100 214783.8112 -0.0225 0.0500 14. 104 2 102 103 2 101 216818.0129 -0.0542 0.0500 15. 110 2 108 109 2 107 229022.5738 0.0086 0.0500 ! 16. 100 3 97 99 3 96 210720.6913 -0.0694 0.0500 17. 101 3 98 100 3 97 212755.0144 -0.0365 0.0500 18. 102 3 99 101 3 98 214789.2491 -0.0515 0.0500 19. 103 3 100 102 3 99 216823.4725 -0.0369 0.0500 20. 109 3 106 108 3 105 229027.8357 -0.0393 0.0500 ! 21. 99 4 95 98 4 94 210727.1097 -0.0916 0.0500 22. 100 4 96 99 4 95 212761.3883 -0.0512 0.0500 23. 101 4 97 100 4 96 214795.6114 -0.0275 0.0500 24. 102 4 98 101 4 97 216829.8247 0.0260 0.0500 25. 108 4 104 107 4 103 229033.9740 0.0727 0.0500 ! 26. 98 5 93 97 5 92 210735.0297 -0.0089 0.0500 27. 99 5 94 98 5 93 212769.1971 0.0107 0.0500 28. 100 5 95 99 5 94 214803.2877 -0.0105 0.0500 29. 101 5 96 100 5 95 216837.3617 -0.0117 0.0500 30. 107 5 102 106 5 101 229041.1098 0.0887 0.0500 ! 31. 97 6 91 96 6 90 210744.8627 0.0067 0.0500 32. 98 6 92 97 6 91 212778.9075 0.0495 0.0500 33. 99 6 93 98 6 92 214812.8037 -0.0254 0.0500 34. 100 6 94 99 6 93 216846.8011 0.0326 0.0500 35. 106 6 100 105 6 99 229049.7194 0.0298 0.0500 ! 36. 96 7 89 95 7 88 210757.3577 -0.0161 0.0500 37. 97 7 90 96 7 89 212791.0981 -0.0547 0.0500 38. 98 7 91 97 7 90 214824.9208 0.0120 0.0500 39. 99 7 92 98 7 91 216858.7165 0.0759 0.0500 40. 105 7 98 104 7 97 229060.5456 0.0878 0.0500 ! 41. 95 8 87 94 8 86 210773.4872 -0.0005 0.0500 42. 96 8 88 95 8 87 212806.9536 0.0175 0.0500 43. 97 8 89 96 8 88 214840.4634 0.0895 0.0500 44. 98 8 90 97 8 89 216873.7496 -0.0499 0.0500 45. 104 8 96 103 8 95 229074.1254 0.1292 0.0500 ! 46.? 94 9 85 93 9 84 210794.1353 -0.1823 0.0500 >3*Err 47. 95 9 86 94 9 85 212827.2275 -0.0599 0.0500 48. 96 9 87 95 9 86 214860.2212 -0.0446 0.0500 49. 97 9 88 96 9 87 216893.2211 -0.0287 0.0500 50. 103 9 94 102 9 93 229091.1899 0.0643 0.0500 ! ! waveguide FTMW ! ! aR ! 51. 3 1 2 2 1 1 8185.1519 0.0055 0.0100 ! 52. 4 1 4 3 1 3 8949.5686 0.0028 0.0100 53. 4 1 3 3 1 2 10789.7534 0.0060 0.0100 54. 4 2 3 3 2 2 9976.6306 0.0215 0.0100 55. 4 2 2 3 2 1 10701.4141 0.0022 0.0100 ! 56. 5 0 5 4 0 4 11329.7591 -0.0023 0.0100 57. 5 1 4 4 1 3 13262.7565 0.0046 0.0100 58. 5 1 5 4 1 4 11081.9423 0.0058 0.0100 59. 5 2 4 4 2 3 12365.3791 -0.0065 0.0100 60. 5 2 3 4 2 2 13582.6452 0.0054 0.0100 61. 5 3 3 4 3 2 12759.6939 0.0145 0.0100 62. 5 3 2 4 3 1 12950.6206 -0.0059 0.0100 63. 5 4 2 4 4 1 12743.2054 0.0047 0.0100 64. 5 4 1 4 4 0 12750.4993 0.0050 0.0100 ! 65. 6 1 6 5 1 5 13177.3174 0.0133 0.0100 66. 6 1 5 5 1 4 15559.1317 0.0058 0.0100 67. 6 3 3 5 3 2 15777.4528 -0.0137 0.0100 ! 68. 7 0 7 6 0 6 15319.9419 0.0027 0.0100 69. 7 1 7 6 1 6 15246.7502 0.0176 0.0100 ! ! bR ! 70. 5 0 5 4 1 4 10802.4593 0.0060 0.0100 71. 5 1 5 4 0 4 11609.2441 -0.0005 0.0100 ! 72. 6 0 6 5 1 5 13039.7630 -0.0036 0.0100 73. 6 1 5 5 2 4 12758.8013 0.0025 0.0100 ! 74. 11 4 8 10 5 5 10828.1927 -0.0063 0.0100 ! !bQ ! 75. 5 3 3 5 2 4 10447.0676 0.0033 0.0100 ! 76. 6 3 4 6 2 5 11070.9983 -0.0040 0.0100 77. 6 4 2 6 3 3 12914.0594 0.0197 0.0100 ! 78. 7 1 6 7 0 7 11728.4833 -0.0002 0.0100 79. 7 4 4 7 3 5 13728.3868 -0.0022 0.0100 ! 80. 9 2 7 9 1 8 11755.2439 0.0076 0.0100 ! 81. 8 3 6 8 2 7 13103.1976 0.0032 0.0100 82. 8 4 4 8 3 5 11391.1440 -0.0067 0.0100 83. 8 4 5 8 3 6 14023.1614 -0.0101 0.0100 ! 84. 9 3 6 9 2 7 8109.9721 0.0044 0.0100 85. 9 3 7 9 2 8 14502.6093 -0.0006 0.0100 86. 9 4 6 9 3 7 14534.7029 -0.0254 0.0100 ! 87. 10 3 7 10 2 8 9459.8202 -0.0075 0.0100 88. 10 4 6 10 3 7 9837.6648 0.0064 0.0100 ! 89. 11 3 8 11 2 9 11439.6760 0.0143 0.0100 90. 11 4 7 11 3 8 9664.1309 0.0000 0.0100 91. 11 5 6 11 4 7 14408.6069 0.0106 0.0100 ! 92. 12 3 9 12 2 10 13887.6436 -0.0019 0.0100 93. 12 4 8 12 3 9 10151.1665 -0.0058 0.0100 94. 12 5 7 12 4 8 13272.1130 -0.0116 0.0100 ! 95. 13 4 9 13 3 10 11381.3234 -0.0104 0.0100 96. 13 5 8 13 4 9 12341.9710 0.0182 0.0100 ! 97. 14 5 9 14 4 10 11902.1130 -0.0134 0.0100 ! 98. 15 4 11 15 3 12 15834.7815 -0.0081 0.0100 99. 15 5 10 15 4 11 12164.0816 -0.0007 0.0100 100. 15 6 9 15 5 10 16072.7391 -0.0190 0.0100 ! 101. 16 5 11 16 4 12 13235.8639 -0.0044 0.0100 102. 16 6 10 16 5 11 14881.7407 0.0184 0.0100 ! 103. 17 5 12 17 4 13 15108.4850 0.0062 0.0100 104. 17 6 11 17 5 12 14166.8598 0.0046 0.0100 ! 105. 18 6 12 18 5 13 14178.1298 0.0038 0.0100 ! 106. 19 6 13 19 5 14 15055.6001 0.0104 0.0100 ! 107. 20 7 13 20 6 14 16475.4389 0.0017 0.0100 ! 108. 21 7 14 21 6 15 16215.0791 -0.0086 0.0100 ------------------------------------------------------------------------------------------------------ Sigma = 0.041082 108 Distinct lines in fit Sigma.w = 1.089186 100 Degrees of freedom A /MHz 3213.75035(66) LJK /mHz 0.0 B /MHz 1492.61839(24) LKKJ/mHz 0.0 C /MHz 1018.24733(20) LK /mHz 0.0 DJ /kHz 0.03902(27) lJ /mHz 0.0 DJK /kHz 0.1596(32) lJK /mHz 0.0 DK /kHz 0.354(24) lKJ /mHz 0.0 dJ /kHz 0.01115(13) lK /mHz 0.0 dK /kHz 0.1295(20) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz -0.0000162 PJK /microHz 0.0 HKJ / Hz -0.000394 PKJ /microHz 0.0 HK / Hz 0.000303 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 0.0869 1.0000 C 0.4293 0.5586 1.0000 DJ -0.4815 0.5417 -0.2177 1.0000 DJK 0.0896 0.2119 0.0374 -0.0241 1.0000 DK 0.4504 -0.3994 0.1120 -0.4772 -0.7640 1.0000 dJ -0.4973 0.5211 -0.2473 0.9994 -0.0195 -0.4854 1.0000 dK -0.2223 0.5182 -0.1641 0.7095 0.6749 -0.8277 0.7116 1.0000 Mean value of |C.ij|, i.ne.j = 0.4100 Mean value of C.ij, i.ne.j = 0.0652 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 3 <0.05 *** 2 <0.10 ** 1 <0.15 * 1 <0.20 * 4 <0.25 **** 0 <0.30 0 <0.35 1 <0.40 * 1 <0.45 * 5 <0.50 ***** 3 <0.55 *** 1 <0.60 * 0 <0.65 1 <0.70 * 2 <0.75 ** 1 <0.80 * 1 <0.85 * 0 <0.90 0 <0.95 1 <1.00 * _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0741 WORST FITTING LINES (line number=(o-c)/error): 46= -3.6 45= 2.6 86= -2.5 54= 2.1 5= 2.1 77= 2.0 100= -1.9 _______________________________________________________________________________