ASFIT version 29.V.2015 _______________________________________________________________________________ Salicyl aldehyde, 2va state ( 2*143cm-1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3196.0952923810791617143 +- 0.0006794027129408738 B = 1494.7697297486240586295 +- 0.0002458419139103033 C = 1021.7869746128143333408 +- 0.0002071679467645590 DJ = 0.0000371045745052447 +- 0.0000003067008816905 DJK = 0.0001718465242454651 +- 0.0000040279209811826 DK = 0.0002324964936597929 +- 0.0000292777404687803 dJ = 0.0000104614154991218 +- 0.0000001537506268725 dK = 0.0001096493397014095 +- 0.0000021058562841757 HJK = -0.0000000000162000000 HKJ = -0.0000000003940000000 HK = 0.0000000003030000000 Deviation of fit = 0.034953 Weighted deviation of fit = 1.021777 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! Estimate from gs and va: 3195.86 ! 1494.82 ! 1021.82 ! 1. 103 0 103 102 0 102 211430.2766 -0.0086 0.0500 2. 104 0 104 103 0 103 213471.8066 0.0521 0.0500 3. 105 0 105 104 0 104 215513.1624 -0.0210 0.0500 4. 106 0 106 105 0 105 217554.5482 -0.0230 0.0500 5. 112 0 112 111 0 111 229801.9358 -0.0793 0.0500 ! 6. 102 1 101 101 1 100 211414.5986 0.0305 0.0500 7. 103 1 102 102 1 101 213456.0506 0.0251 0.0500 8. 104 1 103 103 1 102 215497.4990 0.0566 0.0500 9. 105 1 104 104 1 103 217538.8630 0.0447 0.0500 10. 111 1 110 110 1 109 229786.2362 0.0459 0.0500 ! 11. 101 2 99 100 2 98 211399.1425 0.0139 0.0500 12. 102 2 100 101 2 99 213440.5149 -0.0509 0.0500 13. 103 2 101 102 2 100 215481.9728 0.0104 0.0500 14. 104 2 102 103 2 101 217523.4390 0.1207 0.0500 15. 110 2 108 109 2 107 229770.5537 -0.0211 0.0500 ! 16. 100 3 97 99 3 96 211384.2870 0.0106 0.0500 17. 101 3 98 100 3 97 213425.7009 0.0233 0.0500 18. 102 3 99 101 3 98 215467.0477 0.0085 0.0500 19. 109 3 106 108 3 105 229755.3614 -0.0616 0.0500 ! 20. 99 4 95 98 4 94 211370.4455 0.0560 0.0500 21. 100 4 96 99 4 95 213411.6633 -0.0668 0.0500 22. 102 4 98 101 4 97 217494.3104 0.0137 0.0500 23. 108 4 104 107 4 103 229740.9486 -0.0919 0.0500 ! 24. 98 5 93 97 5 92 211357.9338 0.0021 0.0500 25. 99 5 94 98 5 93 213399.1823 0.0076 0.0500 26. 100 5 95 99 5 94 215440.3616 -0.0209 0.0500 27. 101 5 96 100 5 95 217481.5074 -0.0469 0.0500 28. 107 5 102 106 5 101 229727.7086 -0.0866 0.0500 ! 29. 98 6 92 97 6 91 213388.5722 0.0070 0.0500 30. 99 6 93 98 6 92 215429.6375 0.0109 0.0500 31. 100 6 94 99 6 93 217470.6250 -0.0316 0.0500 32. 106 6 100 105 6 99 229716.0959 -0.0357 0.0500 ! 33. 96 7 89 95 7 88 211339.8366 0.1176 0.0500 34. 97 7 90 96 7 89 213380.6560 0.0716 0.0500 35. 98 7 91 97 7 90 215421.4682 0.0411 0.0500 36. 99 7 92 98 7 91 217462.3133 0.0677 0.0500 37. 105 7 98 104 7 97 229706.4980 -0.0902 0.0500 ! ! waveguide FTMW ! ! aR ! 38. 3 1 2 2 1 1 8199.8076 -0.0128 0.0100 ! 39. 4 0 4 3 0 3 9338.6864 0.0029 0.0100 40. 4 1 3 3 1 2 10808.5581 -0.0044 0.0100 41. 4 1 4 3 1 3 8974.6037 -0.0137 0.0100 42. 4 2 3 3 2 2 9999.0575 -0.0061 0.0100 ! 43. 5 0 5 4 0 4 11356.9828 -0.0171 0.0100 44. 5 1 5 4 1 4 11113.0983 -0.0103 0.0100 45. 5 1 4 4 1 3 13284.8570 0.0007 0.0100 46. 5 2 3 4 2 2 13611.3166 -0.0067 0.0100 47. 5 2 4 4 2 3 12393.0004 0.0037 0.0100 48. 5 3 2 4 3 1 12981.5773 0.0003 0.0100 49. 5 3 3 4 3 2 12788.4959 -0.0090 0.0100 50. 5 4 1 4 4 0 12779.9391 0.0017 0.0100 ! 51. 6 0 6 5 0 5 13353.7427 -0.0189 0.0100 52. 6 1 6 5 1 5 13214.7546 0.0049 0.0100 53. 6 2 5 5 2 4 14722.5087 0.0045 0.0100 54. 6 3 3 5 3 2 15815.9204 0.0108 0.0100 ! 55. 7 1 7 6 1 6 15290.6638 -0.0041 0.0100 ! ! bR ! 56. 2 2 0 1 1 1 11168.6994 0.0147 0.0100 ! 57. 4 0 4 3 1 3 8458.1260 -0.0061 0.0100 ! 58. 5 0 5 4 1 4 10840.5276 0.0129 0.0100 ! 59. 6 0 6 5 1 5 13081.1757 0.0080 0.0100 60. 6 1 5 5 2 4 12831.3074 -0.0125 0.0100 61. 6 4 2 6 3 3 12765.3343 0.0032 0.0100 ! ! b.Q-type ! 62. 4 3 1 4 2 2 8881.4430 0.0153 0.0100 63. 4 4 0 4 3 1 13369.7932 -0.0196 0.0100 64. 5 3 2 5 2 3 8251.6947 0.0132 0.0100 65. 6 1 6 5 0 5 13487.3445 0.0009 0.0100 66. 6 3 4 6 2 5 10972.1367 0.0006 0.0100 67. 7 3 5 7 2 6 11856.3551 -0.0024 0.0100 68. 7 4 4 7 3 5 13588.6783 0.0120 0.0100 69. 8 2 6 8 1 7 9369.5320 0.0171 0.0100 70. 8 3 6 8 2 7 13005.9233 0.0035 0.0100 71. 8 4 4 8 3 5 11241.9612 -0.0108 0.0100 72. 8 4 5 8 3 6 13887.0467 -0.0067 0.0100 73. 9 2 7 9 1 8 11719.3178 0.0047 0.0100 74. 9 3 6 9 2 7 8059.1489 0.0167 0.0100 75. 9 4 5 9 3 6 10356.9172 -0.0029 0.0100 76. 10 3 7 10 2 8 9424.6153 0.0039 0.0100 77. 10 4 6 10 3 7 9715.7187 0.0112 0.0100 78. 10 5 5 10 4 6 15275.0252 -0.0056 0.0100 79. 11 3 8 11 2 9 11414.2480 -0.0167 0.0100 80. 11 4 7 11 3 8 9567.1040 0.0015 0.0100 81. 11 5 6 11 4 7 14208.0249 -0.0025 0.0100 82. 12 3 9 12 2 10 13861.5658 0.0032 0.0100 83. 12 4 8 12 3 9 10082.5282 0.0110 0.0100 84. 12 5 7 12 4 8 13081.8855 -0.0029 0.0100 85. 13 4 9 13 3 10 11340.2420 -0.0112 0.0100 86. 13 5 8 13 4 9 12175.0573 -0.0039 0.0100 87. 14 4 10 14 3 11 13307.7362 0.0030 0.0100 88. 14 5 9 14 4 10 11769.7618 0.0058 0.0100 89. 15 4 11 15 3 12 15822.0050 -0.0011 0.0100 90. 15 5 10 15 4 11 12072.6004 -0.0007 0.0100 91. 15 6 9 15 5 10 15827.2704 -0.0132 0.0100 92. 16 5 11 16 4 12 13185.7018 0.0070 0.0100 93. 16 6 10 16 5 11 14663.6185 0.0094 0.0100 94. 17 5 12 17 4 13 15092.4337 -0.0054 0.0100 95. 17 6 11 17 5 12 13992.3513 0.0038 0.0100 96. 18 6 12 18 5 13 14057.5760 -0.0055 0.0100 97. 19 6 13 19 5 14 14991.5435 -0.0107 0.0100 ------------------------------------------------------------------------------------------------------ Sigma = 0.034953 97 Distinct lines in fit Sigma.w = 1.021777 89 Degrees of freedom A /MHz 3196.09529(67) LJK /mHz 0.0 B /MHz 1494.76972(24) LKKJ/mHz 0.0 C /MHz 1021.78697(20) LK /mHz 0.0 DJ /kHz 0.03710(30) lJ /mHz 0.0 DJK /kHz 0.1718(40) lJK /mHz 0.0 DK /kHz 0.232(29) lKJ /mHz 0.0 dJ /kHz 0.01046(15) lK /mHz 0.0 dK /kHz 0.1096(21) 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 0.1545 1.0000 C 0.3362 0.5640 1.0000 DJ -0.2403 0.5384 -0.2304 1.0000 DJK -0.0621 0.0094 -0.0023 -0.2997 1.0000 DK 0.5768 -0.1794 0.1099 -0.1187 -0.7665 1.0000 dJ -0.2556 0.5185 -0.2582 0.9995 -0.2933 -0.1289 1.0000 dK -0.1459 0.4158 -0.2193 0.5357 0.6316 -0.6897 0.5401 1.0000 Mean value of |C.ij|, i.ne.j = 0.3507 Mean value of C.ij, i.ne.j = 0.0729 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 1 <0.10 * 4 <0.15 **** 2 <0.20 ** 3 <0.25 *** 4 <0.30 **** 1 <0.35 * 0 <0.40 1 <0.45 * 0 <0.50 4 <0.55 **** 2 <0.60 ** 1 <0.65 * 1 <0.70 * 0 <0.75 1 <0.80 * 0 <0.85 0 <0.90 0 <0.95 1 <1.00 * _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0825 WORST FITTING LINES (line number=(o-c)/error): 14= 2.4 33= 2.4 63= -2.0 51= -1.9 23= -1.8 37= -1.8 28= -1.7 _______________________________________________________________________________