ASFIT version 3.IX.2003 _______________________________________________________________________________ Anisole, v=1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5015.7248303308479080442 +- 0.0002249736546879396 B = 1569.3764017455587236327 +- 0.0001407114600230477 C = 1207.4197475813846267556 +- 0.0000666598646033145 DJ = 0.0000614774900585220 +- 0.0000000083796851117 DJK = 0.0000410145231608497 +- 0.0000000544781770819 DK = 0.0007769739590223624 +- 0.0000001702552316516 dJ = 0.0000160516175758499 +- 0.0000000045355314333 dK = 0.0001757423563576914 +- 0.0000001273795256098 Deviation of fit = 0.038764 Weighted deviation of fit = 0.775279 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! MMW IFPAN ! ! a+b-type, type-II bandheads ! 1. 70 0 70 69 0 69 170171.7590 -0.0185 0.0500 2. 69 1 68 68 1 67 170106.1110 -0.0067 0.0500 3. 68 2 66 67 2 65 170043.6410 0.0233 0.0500 4. 67 3 64 66 3 63 169987.6440 -0.0051 0.0500 5. 66 4 62 65 4 61 169943.2600 0.0023 0.0500 6. 65 5 60 64 5 59 169918.2430 0.0178 0.0500 7.B 64 7 58 63 7 57 169925.0860 B 0.0008 0.0500 1.00000 169925.0680 8.B 64 6 58 63 6 57 169925.0860 B 0.0008 0.0500 1.00000 169925.1023 9. 72 0 72 71 0 71 174997.8290 -0.0134 0.0500 10. 71 1 70 70 1 69 174932.0790 -0.0221 0.0500 11. 70 2 68 69 2 67 174869.3360 0.0305 0.0500 12. 69 3 66 68 3 65 174812.5620 -0.0071 0.0500 13. 68 4 64 67 4 63 174766.4990 0.0087 0.0500 14.B 67 5 62 66 5 61 174738.1670 B 0.0092 0.0500 1.00000 174738.0486 15.B 66 6 60 65 6 59 174738.1670 B 0.0092 0.0500 1.00000 174738.2669 16. 89 0 89 88 0 88 216010.5450 -0.0428 0.0500 17. 88 1 87 87 1 86 215944.2580 -0.0898 0.0500 18. 87 2 85 86 2 84 215879.8190 -0.0191 0.0500 19. 86 3 83 85 3 82 215818.8050 -0.0060 0.0500 20. 85 4 81 84 4 80 215763.6280 -0.0173 0.0500 21. 84 5 79 83 5 78 215717.6030 -0.0129 0.0500 22. 83 6 77 82 6 76 215685.3160 -0.0018 0.0500 23. 82 7 75 81 7 74 215673.3760 0.0155 0.0500 24. 81 8 73 80 8 72 215691.5840 0.0110 0.0500 25.B 80 9 71 79 9 70 215755.2010 B -0.0397 0.0500 1.00000 215755.2697 26.B 80 10 71 79 10 70 215755.2010 B -0.0397 0.0500 1.00000 215755.2117 27. 105 0 105 104 0 104 254594.2290 -0.0091 0.0500 28. 104 1 103 103 1 102 254527.6950 -0.0068 0.0500 29. 102 3 99 101 3 98 254399.0900 -0.0521 0.0500 30. 101 4 97 100 4 96 254339.7490 0.0034 0.0500 31. 100 5 95 99 5 94 254286.0120 -0.0109 0.0500 32. 99 6 93 98 6 92 254240.5580 0.0508 0.0500 33. 98 7 91 97 7 90 254206.6150 0.0353 0.0500 34. 97 8 89 96 8 88 254188.8050 -0.0299 0.0500 35. 96 9 87 95 9 86 254193.6360 -0.0240 0.0500 36. 95 10 85 94 10 84 254230.1830 -0.0155 0.0500 37. 94 11 83 93 11 82 254312.1000 0.0425 0.0500 38. 130 5 125 129 5 124 326562.5840 0.0324 0.0500 39. 129 6 123 128 6 122 326506.0180 0.0357 0.0500 40. 127 8 119 126 8 118 326410.5360 -0.0834 0.0500 41. 126 9 117 125 9 116 326375.7450 0.0101 0.0500 42. 125 10 115 124 10 114 326352.8370 -0.0331 0.0500 43. 124 11 113 123 11 112 326345.6180 0.0367 0.0500 44. 123 12 111 122 12 110 326358.5010 -0.0193 0.0500 45. 122 13 109 121 13 108 326397.9060 0.0116 0.0500 46. 121 14 107 120 14 106 326472.1550 -0.0360 0.0500 47. 120 15 105 119 15 104 326593.3480 -0.0345 0.0500 48. 127 10 117 126 10 116 331163.3210 0.1007 0.0500 ! ! lines down the band split into a+b quartets ! 49. 63 7 56 62 8 55 169983.6090 0.0468 0.0500 50. 63 8 56 62 8 55 169985.0190 0.0593 0.0500 51. 63 7 56 62 7 55 169985.8350 0.0446 0.0500 52. 62 8 54 61 9 53 170105.0330 -0.0294 0.0500 53. 62 9 54 61 9 53 170132.6390 0.0081 0.0500 54. 62 9 54 61 8 53 170175.0870 -0.0025 0.0500 55. 65 7 58 64 8 57 174784.7640 -0.0622 0.0500 56.B 65 8 58 64 8 57 174785.5060 B -0.0289 0.0500 1.00000 174785.3702 57.B 65 7 58 64 7 57 174785.5060 B -0.0289 0.0500 1.00000 174785.6996 58. 65 8 58 64 7 57 174786.2800 0.0364 0.0500 59. 64 9 56 63 9 55 174910.2860 0.0314 0.0500 60. 64 8 56 63 8 55 174916.5620 -0.0487 0.0500 61. 64 9 56 63 8 55 174928.0500 -0.0179 0.0500 62. 79 10 69 78 10 68 215890.3200 0.0294 0.0500 63. 79 11 69 78 10 68 215892.3030 0.0158 0.0500 64. 78 11 67 77 12 66 216100.0930 -0.0131 0.0500 65. 93 13 81 92 12 80 254461.2830 0.0763 0.0500 ! ! high K-1 ! 66. 59 10 49 58 10 48 169968.0970 0.0187 0.0500 67. 59 11 48 58 11 47 174346.7700 -0.0073 0.0500 68. 59 12 47 58 12 46 175092.4210 -0.0029 0.0500 69. 59 13 47 58 13 46 169899.4470 0.0311 0.0500 70.B 60 18 42 59 18 41 169981.3410 B 0.0647 0.0500 1.00000 169981.3317 71.B 60 18 43 59 18 42 169981.3410 B 0.0647 0.0500 1.00000 169981.2209 72. 60 19 42 59 19 41 169627.5900 0.0049 0.0500 73. 61 10 51 60 11 50 170088.9680 -0.0362 0.0500 74. 61 15 47 60 15 46 174700.2560 -0.0005 0.0500 75. 62 21 41 61 21 40 174887.2810 -0.0418 0.0500 76. 62 23 39 61 23 38 174450.6380 -0.0136 0.0500 77. 75 17 59 74 17 58 216109.7930 0.0434 0.0500 78.B 76 21 55 75 21 54 216076.7180 B 0.0000 0.0500 1.00000 216076.9095 79.B 76 21 56 75 21 55 216076.7180 B 0.0000 0.0500 1.00000 216076.5264 80. 76 22 55 75 22 54 215589.7400 -0.0063 0.0500 81. 77 32 45 76 32 44 216073.7080 -0.0236 0.0500 82. 77 33 44 76 33 43 215949.4140 0.0685 0.0500 83. 77 34 43 76 34 42 215836.1510 -0.0057 0.0500 84. 77 35 42 76 35 41 215732.8130 0.0008 0.0500 85. 77 36 41 76 36 40 215638.1600 -0.0035 0.0500 86. 90 29 61 89 29 60 254168.5130 -0.0138 0.0500 87. 91 47 44 90 47 43 254438.2650 -0.0553 0.0500 88. 115 32 83 114 32 82 326587.4760 -0.0131 0.0500 ! ! b-type lines ! 89. 18 17 2 17 16 1 169681.2470 -0.0437 0.0500 90. 24 21 3 23 20 4 215362.3960 -0.0386 0.0500 91. 26 14 13 25 13 12 170160.1740 -0.0670 0.0500 92. 32 18 15 31 17 14 215851.9450 -0.0246 0.0500 93. 33 12 21 32 11 22 174529.0850 0.0022 0.0500 94. 33 12 22 32 11 21 174527.7360 0.0208 0.0500 95. 36 11 25 35 10 26 174669.4340 0.0116 0.0500 96. 36 11 26 35 10 25 174543.6450 0.0532 0.0500 97. 40 15 26 39 14 25 215753.4280 -0.0138 0.0500 98. 43 14 29 42 13 30 216105.6310 -0.0265 0.0500 99. 43 14 30 42 13 29 216102.3100 -0.0081 0.0500 100. 43 29 14 42 28 15 326169.3180 0.0688 0.0500 101. 46 13 34 45 12 33 215546.9760 -0.0464 0.0500 102. 46 18 29 45 17 28 254250.2760 -0.0285 0.0500 103. 49 12 37 48 11 38 216013.3230 -0.0111 0.0500 104. 51 26 25 50 25 26 326570.2150 0.0680 0.0500 105. 55 15 40 54 14 41 254190.0380 -0.0255 0.0500 106. 58 24 34 57 23 35 331147.5550 -0.0392 0.0500 107. 59 23 37 58 22 36 326473.6180 0.0110 0.0500 108. 63 9 54 62 10 53 174967.5670 -0.0030 0.0500 109. 71 19 53 70 18 52 326126.0400 0.0935 0.0500 110. 75 18 57 74 17 58 326556.9660 0.0588 0.0500 111. 77 12 65 76 13 64 216095.0130 -0.0049 0.0500 112. 77 18 60 76 17 59 326367.1660 -0.0082 0.0500 113. 71 19 52 70 18 53 326182.0640 -0.0044 0.0500 114. 80 18 63 79 17 62 326438.4200 -0.0145 0.0500 ! ! bQ-type ! 115. 29 24 5 29 23 6 170150.8810 0.0264 0.0500 116. 30 24 6 30 23 7 170131.8200 0.0387 0.0500 117. 32 24 8 32 23 9 170087.5590 -0.0503 0.0500 118. 35 24 11 35 23 12 170004.2230 -0.0124 0.0500 119. 36 24 12 36 23 13 169971.2920 -0.0075 0.0500 120. 37 24 13 37 23 14 169935.4840 -0.0513 0.0500 121. 38 24 14 38 23 15 169896.7110 -0.0705 0.0500 122. 39 24 15 39 23 16 169854.8840 0.0121 0.0500 123. 42 24 18 42 23 19 169708.4150 -0.0486 0.0500 124. 43 24 19 43 23 20 169652.1760 0.0174 0.0500 125. 63 25 38 63 24 39 174958.0130 -0.0025 0.0500 126. 64 25 39 64 24 40 174788.3420 -0.0095 0.0500 127. 65 25 40 65 24 41 174609.9600 -0.0544 0.0500 128. 66 25 41 66 24 42 174422.6900 0.0330 0.0500 129. 82 25 57 82 24 58 169847.3290 0.0067 0.0500 130.B 90 26 64 90 25 65 174713.8920 B -0.0489 0.0500 1.00000 174713.8990 131.B 90 26 65 90 25 66 174713.8920 B -0.0489 0.0500 1.00000 174713.9827 132. 87 31 56 87 30 57 216117.3830 0.0483 0.0500 133. 88 31 57 88 30 58 215883.2120 -0.0080 0.0500 134. 89 31 58 89 30 59 215640.0740 -0.0463 0.0500 135. 84 36 48 84 35 49 254522.9730 0.0875 0.0500 136. 85 36 49 85 35 50 254394.4030 0.0609 0.0500 137. 86 36 50 86 35 51 254261.0490 0.0413 0.0500 138. 87 36 51 87 35 52 254122.7650 0.0154 0.0500 139. 88 36 52 88 35 53 253979.5100 0.0783 0.0500 140. 104 46 58 104 45 59 326544.0350 -0.0806 0.0500 141. 105 46 59 105 45 60 326429.3620 -0.0383 0.0500 142. 105 7 98 105 6 99 216070.7740 -0.0292 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.038764 135 Distinct lines in fit Sigma.w = 0.775279 127 Degrees of freedom A /MHz 5015.72483(22) LJK /mHz 0.0 B /MHz 1569.37640(14) LKKJ/mHz 0.0 C /MHz 1207.419747(66) LK /mHz 0.0 DJ /kHz 0.0614774(83) lJ /mHz 0.0 DJK /kHz 0.041014(54) lJK /mHz 0.0 DK /kHz 0.77697(17) lKJ /mHz 0.0 dJ /kHz 0.0160516(45) lK /mHz 0.0 dK /kHz 0.17574(12) 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 0.1860 1.0000 C -0.1709 -0.1182 1.0000 DJ 0.0395 0.8523 -0.0094 1.0000 DJK 0.1689 -0.4180 0.3350 -0.4950 1.0000 DK 0.3510 0.2195 -0.4211 0.1830 -0.7570 1.0000 dJ 0.1392 0.8767 -0.3787 0.8797 -0.5495 0.3440 1.0000 dK -0.0369 0.5101 -0.0350 0.8001 -0.2456 -0.0763 0.5913 1.0000 Mean value of |C.ij|, i.ne.j = 0.3638 Mean value of C.ij, i.ne.j = 0.0987 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 4 <0.05 **** 1 <0.10 * 2 <0.15 ** 4 <0.20 **** 2 <0.25 ** 0 <0.30 2 <0.35 ** 2 <0.40 ** 2 <0.45 ** 1 <0.50 * 2 <0.55 ** 1 <0.60 * 0 <0.65 0 <0.70 0 <0.75 1 <0.80 * 1 <0.85 * 3 <0.90 *** 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 142. 105 7 98 105 6 99 216070.7740 -0.0292 0.6971 88. 115 32 83 114 32 82 326587.4760 -0.0131 0.6884 114. 80 18 63 79 17 62 326438.4200 -0.0145 0.5465 mean of all values = 0.0581 WORST FITTING LINES (line number=(o-c)/error): 48= 2.0 109= 1.9 17= -1.8 135= 1.7 40= -1.7 140= -1.6 139= 1.6 _______________________________________________________________________________