ASFIT version 3.IX.2003 _______________________________________________________________________________ Anisole _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5028.8441470712141381227 +- 0.0001959309234126766 B = 1569.3643089080917434330 +- 0.0000682724447935298 C = 1205.8256159446859783202 +- 0.0000412112873117912 DJ = 0.0000603744032948514 +- 0.0000000039410390965 DJK = 0.0000410451188435839 +- 0.0000000335361006158 DK = 0.0007833546109861559 +- 0.0000000678698210851 dJ = 0.0000159436930901360 +- 0.0000000018832136684 dK = 0.0001792329445597327 +- 0.0000000910999236312 Deviation of fit = 0.039651 Weighted deviation of fit = 0.798554 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! FTMW, IFPAN ! ! a-type ! 1. 3 1 3 2 1 2 7763.8674 -0.0002 0.0020 2. 3 0 3 2 0 2 8217.8760 -0.0005 0.0020 3. 3 1 2 2 1 1 8853.2053 0.0007 0.0020 ! 4. 4 1 4 3 1 3 10322.9498 -0.0001 0.0020 5. 4 0 4 3 0 3 10837.7224 -0.0005 0.0020 6. 4 2 3 3 2 2 11079.5818 0.0000 0.0020 7. 4 2 2 3 2 1 11342.5539 0.0003 0.0020 8. 4 1 3 3 1 2 11769.4807 -0.0001 0.0020 ! 9. 5 1 5 4 1 4 12860.8109 -0.0006 0.0020 10. 5 0 5 4 0 4 13373.0382 -0.0004 0.0020 11. 5 1 4 4 1 3 14652.0438 -0.0005 0.0020 ! 12. 6 0 6 5 0 5 15831.9155 -0.0006 0.0020 ! ! b-type ! 13. 3 1 3 2 0 2 10886.9794 -0.0005 0.0020 14. 4 0 4 3 1 3 8168.6189 -0.0006 0.0020 15. 5 0 5 4 1 4 11218.7081 0.0000 0.0020 16. 6 1 6 5 0 5 17018.2061 -0.0010 0.0020 ! 17. 4 2 2 4 1 3 9558.7160 -0.0006 0.0020 18. 5 2 3 5 1 4 9224.7281 -0.0003 0.0020 19. 5 2 4 5 1 5 13742.1261 -0.0006 0.0020 20. 6 2 4 6 1 5 9083.6463 -0.0007 0.0020 21. 7 2 5 7 1 6 9221.8667 0.0000 0.0020 ! ! MMW IFPAN ! ! a+b-type, type-II bandheads ! 22. 70 0 70 69 0 69 169954.6860 0.0082 0.0500 23. 69 1 68 68 1 67 169901.8650 -0.0100 0.0500 24. 68 2 66 67 2 65 169852.2630 0.0245 0.0500 25. 67 3 64 66 3 63 169809.1460 -0.0055 0.0500 26. 66 4 62 65 4 61 169777.6640 -0.0124 0.0500 27. 65 5 60 64 5 59 169765.6360 0.0160 0.0500 28. 64 6 58 63 6 57 169785.6270 0.0562 0.0500 29. 63 8 56 62 8 55 169858.6540 -0.0080 0.0500 30. 63 7 56 62 7 55 169859.5110 0.0214 0.0500 31. 62 8 54 61 8 53 170034.6060 -0.0856 0.0500 32. 72 0 72 71 0 71 174774.4830 0.0080 0.0500 33. 71 1 70 70 1 69 174721.5670 -0.0235 0.0500 34. 70 2 68 69 2 67 174671.6800 0.0228 0.0500 35. 69 3 66 68 3 65 174627.7770 -0.0225 0.0500 36. 68 4 64 67 4 63 174594.6170 -0.0141 0.0500 37. 67 5 62 66 5 61 174579.1600 0.0061 0.0500 38. 66 6 60 65 6 59 174592.4120 -0.0125 0.0500 39. 89 0 89 88 0 88 215734.1860 -0.0263 0.0500 40. 88 1 87 87 1 86 215680.8110 -0.0164 0.0500 41. 87 2 85 86 2 84 215629.1650 -0.0081 0.0500 42. 86 3 83 85 3 82 215581.0040 -0.0039 0.0500 43. 85 4 81 84 4 80 215538.7120 -0.0067 0.0500 44. 84 5 79 83 5 78 215505.5900 -0.0015 0.0500 45. 83 6 77 82 6 76 215486.2270 -0.0092 0.0500 46. 82 7 75 81 7 74 215487.2830 0.0002 0.0500 47. 81 8 73 80 8 72 215518.5520 -0.0375 0.0500 48. 80 9 71 79 9 70 215595.4780 -0.0350 0.0500 49. 105 0 105 104 0 104 254268.4550 -0.0188 0.0500 50. 104 1 103 103 1 102 254214.7740 -0.0180 0.0500 51. 103 2 101 102 2 100 254162.2560 0.0268 0.0500 52. 102 3 99 101 3 98 254111.9210 -0.0157 0.0500 53. 101 4 97 100 4 96 254065.4360 0.0366 0.0500 54. 100 5 95 99 5 94 254024.5830 0.0338 0.0500 55. 99 6 93 98 6 92 253991.9390 0.0113 0.0500 56. 98 7 91 97 7 90 253970.8830 -0.0439 0.0500 57. 97 8 89 96 8 88 253966.1620 0.0061 0.0500 58. 95 10 85 94 10 84 254033.6950 0.0020 0.0500 59. 94 11 83 93 11 82 254128.7980 -0.0162 0.0500 60. 135 0 135 134 0 134 326468.1960 -0.0549 0.0500 61. 134 1 133 133 1 132 326414.1380 -0.0425 0.0500 62. 133 2 131 132 2 130 326360.6280 -0.0001 0.0500 63. 132 3 129 131 3 128 326308.1940 -0.0250 0.0500 64. 131 4 127 130 4 126 326257.7000 -0.0116 0.0500 65. 130 5 125 129 5 124 326209.9900 -0.0407 0.0500 66. 129 6 123 128 6 122 326166.3870 0.0774 0.0500 67. 128 7 121 127 7 120 326128.0360 0.0897 0.0500 68. 126 9 117 125 9 116 326074.6780 -0.0155 0.0500 69. 125 10 115 124 10 114 326064.6960 -0.0630 0.0500 70. 124 11 113 123 11 112 326070.3840 -0.0596 0.0500 71. 122 13 109 121 13 108 326148.7910 -0.1014 0.0500 72. 121 14 107 120 14 106 326236.3850 -0.0067 0.0500 73. 120 15 105 119 15 104 326370.8360 -0.0772 0.0500 74. 119 16 103 118 16 102 326570.2180 0.1245 0.0500 75. 136 1 135 135 1 134 331224.5890 -0.1271 0.0500 76. 135 2 133 134 2 132 331171.2000 0.0856 0.0500 77. 134 3 131 133 3 130 331118.7340 0.1261 0.0500 78. 133 5 128 132 5 127 333424.8600 0.0674 0.0500 79. 132 6 126 131 6 125 333380.4170 0.0111 0.0500 80. 130 8 122 129 8 121 333308.3330 0.0291 0.0500 81. 128 10 118 127 10 117 333271.3180 0.0492 0.0500 82. 127 11 116 126 11 115 333272.7370 0.0122 0.0500 83. 125 13 112 124 13 111 333336.8510 -0.0056 0.0500 84. 124 14 110 123 14 109 333412.4280 -0.0431 0.0500 ! ! lines down the band split into a+b quartets ! 85. 79 10 69 78 11 68 215740.8520 -0.0021 0.0500 86. 79 11 69 78 11 68 215742.8410 0.0018 0.0500 87. 79 10 69 78 10 68 215743.9730 0.0184 0.0500 88. 79 11 69 78 10 68 215745.9380 -0.0017 0.0500 89. 78 11 67 77 12 66 215967.6800 -0.0089 0.0500 90. 78 12 67 77 12 66 216000.4200 -0.0098 0.0500 91. 78 12 67 77 11 66 216050.0280 0.0081 0.0500 ! ! high K-1 ! 92. 75 15 61 74 15 60 216108.6540 0.0113 0.0500 93. 75 17 59 74 17 58 216030.5340 -0.0540 0.0500 94. 76 22 55 75 22 54 215493.0560 0.0527 0.0500 95. 77 31 46 76 31 45 216101.7850 0.0159 0.0500 96. 77 32 45 76 32 44 215963.9730 0.0792 0.0500 97. 77 33 44 76 33 43 215838.8770 -0.0099 0.0500 98. 77 34 43 76 34 42 215725.1480 0.0145 0.0500 99. 77 35 42 76 35 41 215621.2870 0.0135 0.0500 100. 77 36 41 76 36 40 215526.1670 0.0144 0.0500 101. 77 37 40 76 37 39 215438.7920 0.0068 0.0500 102. 77 38 39 76 38 38 215358.3230 -0.0009 0.0500 103. 93 12 81 92 13 80 254289.9470 -0.1141 0.0500 104.B 93 13 81 92 13 80 254290.7020 B -0.0296 0.0500 1.00000 254290.5846 105.B 93 12 81 92 12 80 254290.7020 B -0.0296 0.0500 1.00000 254290.8786 106. 93 13 81 92 12 80 254291.4080 0.0060 0.0500 107. 88 19 70 87 19 69 254454.9380 0.0225 0.0500 108. 90 28 62 89 28 61 254369.8400 -0.0190 0.0500 109. 90 29 61 89 29 60 254049.4450 -0.0134 0.0500 110. 111 24 87 110 24 86 323115.9930 0.0178 0.0500 111. 113 28 85 112 28 84 323085.3330 -0.0522 0.0500 112. 115 43 72 114 43 71 323063.5970 0.0025 0.0500 ! ! b-type lines ! 113. 18 17 2 17 16 1 170111.7970 0.0026 0.0500 114. 24 21 4 23 20 3 215894.6620 -0.0320 0.0500 115. 30 24 6 29 23 7 254400.0540 -0.0077 0.0500 116. 35 32 4 34 31 3 326447.1600 -0.0336 0.0500 117. 37 16 22 36 15 21 215397.0880 0.0390 0.0500 118. 39 30 10 38 29 9 323044.8680 -0.0198 0.0500 119. 40 15 26 39 14 25 216090.7760 0.0363 0.0500 120. 40 31 10 39 30 9 333092.6750 -0.0236 0.0500 121. 46 13 34 45 12 33 215806.5580 0.0109 0.0500 122. 46 18 29 45 17 28 254662.0980 0.0667 0.0500 123. 48 27 22 47 26 21 326204.1590 0.0357 0.0500 124. 49 11 38 48 10 39 215906.0170 0.0191 0.0500 125. 55 15 41 54 14 40 254294.8980 0.0835 0.0500 126. 56 24 33 55 23 32 326258.0810 -0.0223 0.0500 127. 62 8 54 61 9 53 169992.3690 -0.0003 0.0500 128. 62 9 54 61 8 53 170062.1940 0.0281 0.0500 129. 63 7 56 62 8 55 169857.2850 0.0148 0.0500 130. 63 8 56 62 7 55 169860.9010 0.0197 0.0500 131. 63 13 51 62 12 50 215815.9720 0.0305 0.0500 132. 71 19 53 70 18 52 326501.9020 0.1043 0.0500 133. 71 19 52 70 18 53 326558.7420 0.1074 0.0500 134. 88 16 73 87 15 72 254157.4810 -0.0005 0.0500 135. 92 13 79 91 14 78 254544.6860 0.0375 0.0500 ! ! bQ-type ! 136. 113 11 102 113 10 103 215374.2710 -0.0138 0.0500 137. 45 24 21 45 23 22 170176.6300 -0.0176 0.0500 138. 46 24 22 46 23 23 170107.1870 0.0046 0.0500 139. 47 24 23 47 23 25 170032.9410 -0.0621 0.0500 140. 48 24 24 48 23 25 169953.8410 -0.0472 0.0500 141. 49 24 25 49 23 26 169869.6310 0.0218 0.0500 142. 50 24 26 50 23 27 169779.9310 0.0006 0.0500 143. 92 31 61 92 30 62 215670.8350 -0.0391 0.0500 144. 93 31 62 93 30 63 215387.4050 0.0272 0.0500 145. 113 32 81 113 31 82 215766.3610 -0.0574 0.0500 146. 91 36 55 91 35 56 254485.7040 -0.0273 0.0500 147. 92 36 56 92 35 57 254319.9170 -0.0003 0.0500 148. 56 45 11 56 44 12 323218.3290 0.0093 0.0500 149. 57 45 12 57 44 13 323198.6230 0.0455 0.0500 150. 58 45 13 58 44 14 323177.7850 -0.0145 0.0500 151. 59 45 14 59 44 15 323155.9500 0.0007 0.0500 152. 60 45 15 60 44 16 323133.0140 0.0240 0.0500 153. 61 45 16 61 44 17 323108.8970 0.0129 0.0500 154. 63 45 18 63 44 19 323057.0500 -0.0282 0.0500 155. 64 45 19 64 44 20 323029.3040 0.0043 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.039651 154 Distinct lines in fit Sigma.w = 0.798554 146 Degrees of freedom A /MHz 5028.84414(19) LJK /mHz 0.0 B /MHz 1569.364308(68) LKKJ/mHz 0.0 C /MHz 1205.825615(41) LK /mHz 0.0 DJ /kHz 0.0603744(39) lJ /mHz 0.0 DJK /kHz 0.041045(33) lJK /mHz 0.0 DK /kHz 0.783354(67) lKJ /mHz 0.0 dJ /kHz 0.0159436(18) lK /mHz 0.0 dK /kHz 0.179232(91) 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 0.1360 1.0000 C -0.0140 0.0031 1.0000 DJ 0.0011 0.7179 -0.0264 1.0000 DJK 0.3875 -0.1519 0.1900 -0.3489 1.0000 DK 0.5992 0.0364 -0.1764 0.0656 -0.2804 1.0000 dJ 0.0194 0.7182 -0.3298 0.8657 -0.3351 0.1053 1.0000 dK 0.0265 0.3732 -0.2803 0.7547 -0.1755 0.0297 0.5822 1.0000 Mean value of |C.ij|, i.ne.j = 0.2761 Mean value of C.ij, i.ne.j = 0.1248 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 8 <0.05 ******** 1 <0.10 * 2 <0.15 ** 4 <0.20 **** 0 <0.25 2 <0.30 ** 3 <0.35 *** 2 <0.40 ** 0 <0.45 0 <0.50 0 <0.55 2 <0.60 ** 0 <0.65 0 <0.70 2 <0.75 ** 1 <0.80 * 0 <0.85 1 <0.90 * 0 <0.95 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0517 WORST FITTING LINES (line number=(o-c)/error): 75= -2.5 77= 2.5 74= 2.5 103= -2.3 133= 2.1 132= 2.1 71= -2.0 _______________________________________________________________________________