ASFIT version 14.IV.2008 _______________________________________________________________________________ Salicyl aldehyde, va state ( 292cm-1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3213.2804810061802527343 +- 0.0007185124369166970 B = 1494.0248402312238340528 +- 0.0001685577936631500 C = 1020.4965045721208980467 +- 0.0001606299069243031 DJ = 0.0000383656110369904 +- 0.0000000118426283685 DJK = 0.0001428523878342265 +- 0.0000001435461911036 DK = 0.0003311154580976304 +- 0.0000008737979557016 dJ = 0.0000110484356452521 +- 0.0000000039930393578 dK = 0.0001235591587118342 +- 0.0000001220294810319 HJK = -0.0000000000162000000 HKJ = 0.0000000003003971643 +- 0.0000000000599564744 HK = -0.0000000015777228453 +- 0.0000000004459966486 Deviation of fit = 0.062158 Weighted deviation of fit = 1.344560 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! CFOUR RHF/631G(d,p) prediction A=3214.09 ! B=1493.93 ! C=1020.60 ! a.R-type ! 1. 103 0 103 102 0 102 211169.2763 0.0002 0.0500 2. 104 0 104 103 0 103 213208.1683 0.0086 0.0500 3. 105 0 105 104 0 104 215246.9855 -0.0170 0.0500 4. 106 0 106 105 0 105 217285.7898 -0.0144 0.0500 5. 112 0 112 111 0 111 229517.7235 -0.0044 0.0500 ! 6. 102 1 101 101 1 100 211166.5438 0.0231 0.0500 7. 103 1 102 102 1 101 213205.3652 -0.0395 0.0500 8. 104 1 103 103 1 102 215244.2233 -0.0246 0.0500 9.? 105 1 104 104 1 103 217282.8980 -0.1523 0.0500 >3*Err 10. 111 1 110 110 1 109 229515.0372 0.0571 0.0500 ! 11.B 101 2 99 100 2 98 211163.8052 B 0.0050 0.0500 2.1E-04 211163.9891 12.B 97 6 91 96 6 90 211163.8052 B 0.0050 0.0500 1.8E-04 211163.5855 13. 103 2 101 102 2 100 215241.7155 0.0163 0.0500 14. 104 2 102 103 2 101 217280.4862 -0.0072 0.0500 ! 15. 100 3 97 99 3 96 211162.0428 0.0453 0.0500 16. 101 3 98 100 3 97 213200.8958 0.0481 0.0500 17. 102 3 99 101 3 98 215239.7123 0.0540 0.0500 18. 103 3 100 102 3 99 217278.4310 0.0018 0.0500 19. 109 3 106 108 3 105 229510.1113 -0.0813 0.0500 ! 20.? 99 4 95 98 4 94 211161.1751 B 0.1633 0.0500 >3*Err 6.1E-04 211160.9326 21.? 98 5 93 97 5 92 211161.1751 B 0.1633 0.0500 >3*Err 1.9E-04 211161.2678 22.B 100 4 96 99 4 95 213199.8251 B -0.0293 0.0500 3.0E-04 213199.7320 23.B 99 5 94 98 5 93 213199.8251 B -0.0293 0.0500 3.0E-04 213199.9781 24.B 101 4 97 100 4 96 215238.5657 B -0.0074 0.0500 3.0E-04 215238.4936 25.B 100 5 95 99 5 94 215238.5657 B -0.0074 0.0500 3.0E-04 215238.6536 26.B 102 4 98 101 4 97 217277.2613 B -0.0067 0.0500 3.0E-04 217277.2169 27.B 101 5 96 100 5 95 217277.2613 B -0.0067 0.0500 6.0E-04 217277.2938 28.B 108 4 104 107 4 103 229508.4999 B -0.1035 0.0500 5.7E-04 229508.7256 29.B 107 5 102 106 5 101 229508.4999 B -0.1035 0.0500 2.8E-04 229508.3567 ! 30. 99 6 93 98 6 92 215240.7183 0.0302 0.0500 31. 100 6 94 99 6 93 217279.2007 0.0068 0.0500 32. 106 6 100 105 6 99 229509.6622 0.1224 0.0500 / blend ! 33. 96 7 89 95 7 88 211168.5814 -0.0240 0.0500 34. 97 7 90 96 7 89 213206.9741 0.0240 0.0500 35. 98 7 91 97 7 90 215245.2097 -0.0634 0.0500 ! 36. 95 8 87 94 8 86 211177.1976 -0.0242 0.0500 37. 96 8 88 95 8 87 213215.2902 0.0525 0.0500 38. 98 8 90 97 8 89 217291.1876 -0.0523 0.0500 39. 104 8 96 103 8 95 229518.9182 0.0354 0.0500 ! 40. 95 9 86 94 9 85 213228.1261 0.0329 0.0500 41. 97 9 88 96 9 87 217303.2288 0.0306 0.0500 42. 103 9 94 102 9 93 229528.4390 -0.0928 0.0500 ! 43.E 93 10 83 92 10 82 211210.8796 0.8670 0.0500--excl 44.E 94 10 84 93 10 83 213247.5981 0.7255 0.0500--excl 45.E 95 10 85 94 10 84 215284.0705 0.2995 0.0500--excl 46.E 96 10 86 95 10 85 217320.8527 0.1498 0.0500--excl ! 47.E 91 13 78 90 13 77 213358.6576 0.0765 0.0500--excl 48.E 92 13 79 91 13 78 215391.7176 0.2148 0.0500--excl 49.E 93 13 80 92 13 79 217425.2037 0.5591 0.0500--excl ! 50. 89 14 75 88 14 74 211394.1214 0.0739 0.0500 51. 90 14 76 89 14 75 213424.2356 0.1322 0.0500 52. 91 14 77 90 14 76 215454.6452 0.1077 0.0500 53. 88 15 73 87 15 72 211484.8796 -0.0186 0.0500 54. 89 15 74 88 15 73 213511.2395 -0.0090 0.0500 55. 90 15 75 89 15 74 215538.1869 -0.0041 0.0500 56. 91 15 76 90 15 75 217565.7306 0.0490 0.0500 ! 57. 87 16 71 86 16 70 211605.9488 -0.0368 0.0500 58. 88 16 72 87 16 71 213626.9700 -0.0829 0.0500 59. 89 16 73 88 16 72 215649.0133 -0.0310 0.0500 60. 90 16 74 89 16 73 217671.8888 0.0006 0.0500 ! 61. 88 17 71 87 17 70 215796.2929 -0.0728 0.0500 ! 62. 85 18 67 84 18 66 211987.3741 -0.0102 0.0500 63. 86 18 68 85 18 67 213989.4596 0.0941 0.0500 ! 64.B 85 19 66 84 19 65 214273.6122 B 0.0824 0.0500 2.8E-04 214273.6121 65.B 85 20 66 84 20 65 214273.6122 B 0.0824 0.0500 2.8E-04 214273.4475 66.B 86 19 67 85 19 66 216261.7361 B -0.0114 0.0500 2.8E-04 216261.7901 67.B 86 20 67 85 20 66 216261.7361 B -0.0114 0.0500 2.8E-04 216261.7049 68.B 87 19 68 86 19 67 218253.4539 B -0.0209 0.0500 2.8E-04 218253.4967 69.B 87 20 68 86 20 67 218253.4539 B -0.0209 0.0500 2.8E-04 218253.4530 ! 70. 82 20 62 81 20 61 210774.7303 -0.0162 0.0500 71. 83 20 63 82 20 62 212719.7846 0.0410 0.0500 72.B 85 20 65 84 20 64 216635.4283 B 0.0229 0.0500 2.8E-04 216635.2751 73.B 81 28 53 80 28 52 216635.4283 B 0.0229 0.0500 2.7E-04 216635.5405 74.B 91 20 71 90 20 70 228514.9641 B 0.0638 0.0500 2.7E-04 228514.9156 75.B 91 21 71 90 21 70 228514.9641 B 0.0638 0.0500 2.7E-04 228514.8849 ! 76. 83 21 63 82 21 62 212714.6286 0.0285 0.0500 ! 77. 84 22 63 83 22 62 217163.0028 0.0318 0.0500 ! 78. 82 21 61 81 21 60 213389.3727 0.0377 0.0500 79. 83 21 62 82 21 61 215276.7300 -0.0099 0.1000 80. 84 21 63 83 21 62 217184.4027 -0.0167 0.0500 ! 81.? 79 22 57 78 22 56 211784.4014 -0.1619 0.0500 >3*Err 82. 81 22 59 80 22 58 214736.6038 -0.0459 0.0500 83. 82 22 60 81 22 59 216393.3823 -0.1208 0.0500 ! 84. 76 23 53 75 23 52 212214.9025 0.1065 0.0500 85. 79 23 56 78 23 55 217146.3703 -0.0338 0.0500 86. 80 23 57 79 23 56 218194.7424 -0.0854 0.0500 ! 87. 77 24 53 76 24 52 214492.0772 -0.0904 0.0500 ! 88. 78 25 53 77 25 52 214602.5291 -0.0527 0.0500 89. 82 25 57 81 25 56 229226.7126 0.0717 0.0500 ! 90. 82 29 53 81 29 52 218386.5440 -0.0735 0.0500 ! 91. 81 30 51 80 30 50 214334.2928 -0.0073 0.0500 ! 92. 81 31 50 80 31 49 213533.9967 0.0297 0.0500 ! 93. 81 33 48 80 33 47 212270.4814 -0.0424 0.0500 94. 82 33 49 81 33 48 215116.8649 -0.0800 0.0500 95. 83 33 50 82 33 49 217975.7506 -0.0577 0.0500 ! 96. 82 34 48 81 34 47 214575.9562 0.0578 0.0500 97. 83 34 49 82 34 48 217405.3486 -0.0680 0.0500 98.B 87 34 53 86 34 52 228841.3435 B 0.0358 0.0500 2.3E-04 228841.3399 99.B 87 34 54 86 34 53 228841.3435 B 0.0358 0.0500 2.3E-04 228841.2754 ! 100. 82 35 47 81 35 46 214097.6900 -0.0231 0.0500 101. 83 35 48 82 35 47 216902.7362 0.0393 0.0500 ! 102. 83 37 46 82 37 45 216053.8407 -0.0451 0.0500 ! 103. 84 38 46 83 38 45 218448.3602 -0.0271 0.0500 104. 88 38 50 87 38 49 229549.8441 0.0220 0.0500 ! 105. 84 39 45 83 39 44 218104.5938 0.0265 0.0500 106. 88 39 49 87 39 48 229140.4673 0.0804 0.0500 ! 107.? 84 40 44 83 40 43 217791.3087 0.1617 0.0500 >3*Err 108. 88 40 48 87 40 47 228769.0605 0.1460 0.0500 ! 109. 82 41 41 81 41 40 212074.3311 -0.1300 0.0500 110. 83 41 42 82 41 41 214786.5717 -0.0986 0.0500 111. 88 41 47 87 41 46 228430.1144 -0.0234 0.0500 ! 112. 82 43 39 81 43 38 211607.0639 -0.0635 0.0500 113. 83 43 40 82 43 39 214299.7130 -0.1262 0.0500 ! 114. 83 44 39 82 44 38 214083.5033 -0.0355 0.0500 ! 115. 84 44 40 83 44 39 216772.0908 0.0418 0.0500 ! 116. 82 46 36 81 46 35 211026.6018 -0.0495 0.0500 117. 84 46 38 83 46 37 216368.8441 -0.0960 0.0500 ! 118. 82 47 35 81 47 34 210859.0381 0.0438 0.0500 119. 83 47 36 82 47 35 213521.5942 -0.0115 0.0500 120. 84 47 37 83 47 36 216187.8969 0.0996 0.0500 ! 121. 82 48 34 81 48 33 210702.1948 -0.0237 0.0500 122. 84 48 36 83 48 35 216018.4222 -0.0998 0.0500 123. 89 48 41 88 48 40 229370.7536 -0.1164 0.0500 ! 124. 84 49 35 83 49 34 215859.9848 -0.0284 0.0500 125. 89 49 40 88 49 39 229179.9984 -0.0770 0.0500 ! 126. 84 50 34 83 50 33 215711.3119 0.0091 0.0500 127. 85 50 35 84 50 34 218362.9115 0.0420 0.0500 128. 89 50 39 88 50 38 229001.4466 0.1000 0.0500 ! 129. 83 52 31 82 52 30 212801.4304 0.0092 0.0500 130. 85 52 33 84 52 32 218081.3021 0.0011 0.0500 ! 131. 85 53 32 84 53 31 217952.5914 -0.0040 0.0500 ! 132. 83 54 29 82 54 28 212568.9114 0.0152 0.0500 133. 85 54 31 84 54 30 217831.0190 -0.0545 0.0500 ! 134. 83 55 28 82 55 27 212462.1436 0.0854 0.0500 135. 84 55 29 83 55 28 215087.9707 0.0903 0.0500 ! 136. 83 56 27 82 56 26 212360.8486 -0.0136 0.0500 137. 84 56 28 83 56 27 214982.9753 0.0415 0.0500 ! 138. 84 57 27 83 57 26 214883.3795 -0.0369 0.0500 ! ! j-1 ! 139. 81 23 59 80 23 58 214088.4664 -0.0429 0.0500 ! 140. 79 25 55 78 25 54 212985.7580 -0.0905 0.0500 141. 80 25 56 79 25 55 215634.1563 -0.0331 0.0500 142. 81 25 57 80 25 56 218150.0140 -0.0567 0.0500 143. 86 25 62 85 25 61 228964.4566 -0.0582 0.0500 ! 144. 81 26 56 80 26 55 218403.6509 0.0905 0.0500 ! 145. 79 27 53 78 27 52 211417.2084 -0.0566 0.0500 ! 146. 81 28 54 80 28 53 216400.0175 0.1197 0.0500 ! 147. 82 29 54 81 29 53 218317.0916 -0.0319 0.0500 ! ! bR ! ! 148. 49 23 26 48 22 27 210994.1096 -0.0907 0.0500 149. 81 23 59 80 22 58 215704.8182 0.1118 0.0500 150.? 51 23 28 50 22 29 215790.4499 B 0.1526 0.0500 >3*Err 1.3E-04 215790.3342 151.? 51 23 29 50 22 28 215790.4499 B 0.1526 0.0500 >3*Err 1.3E-04 215790.2604 152. 77 23 55 76 22 54 216029.8912 0.1476 0.0500 153.B 52 23 30 51 22 29 218163.8817 B 0.1324 0.0500 1.3E-04 218163.6609 154.B 52 23 29 51 22 30 218163.8817 B 0.1324 0.0500 1.3E-04 218163.8375 ! 155. 48 24 25 47 23 24 212637.8075 0.0273 0.0500 156. 50 24 27 49 23 26 217516.5291 0.1248 0.0500 ! ! 157. 46 25 22 45 24 21 211705.8472 -0.0684 0.0500 158. 47 25 23 46 24 22 214185.7374 0.0011 0.0500 159. 48 25 24 47 24 23 216658.0798 0.0797 0.0500 160. 53 25 29 52 24 28 228881.0150 0.1331 0.0500 ! 161. 44 26 19 43 25 18 210668.0153 0.0616 0.0500 162. 47 26 22 46 25 21 218160.3753 -0.0740 0.0500 ! 163. 43 27 17 42 26 16 212080.6547 -0.0710 0.0500 164. 44 27 18 43 26 17 214595.2714 -0.0605 0.0500 165. 45 27 19 44 26 18 217105.9087 -0.0438 0.0500 166. 50 27 24 49 26 23 229585.7009 0.0003 0.0500 ! 167. 41 28 14 40 27 13 210942.4173 -0.0043 0.0500 168. 42 28 15 41 27 14 213468.3063 0.0105 0.0500 169. 48 28 21 47 27 20 228555.4944 -0.0187 0.0500 170. 38 30 9 37 29 8 211124.0992 0.0607 0.0500 ! 171. 39 30 10 38 29 9 213660.5866 -0.0347 0.0500 172. 40 30 11 39 29 10 216195.8150 -0.0478 0.0500 173. 45 30 16 44 29 15 228845.4212 0.0423 0.0500 ! 174. 38 31 7 37 30 8 215006.9988 -0.1355 0.0500 175. 39 31 8 38 30 9 217544.9986 -0.0599 0.0500 ! 176. 37 32 5 36 31 6 216348.9054 0.0227 0.0500 177. 42 32 10 41 31 11 229038.5795 0.0674 0.0500 ! 178. 34 33 1 33 32 2 212605.0645 0.0061 0.0500 179. 35 33 2 34 32 3 215146.5037 0.0093 0.0500 180. 36 33 3 35 32 4 217687.6836 0.0298 0.0500 ! 181. 34 34 1 33 33 0 216483.2524 0.0425 0.0500 182. 39 34 6 38 33 5 229188.2254 0.0650 0.0500 ! ! ! ! waveguide FTMW, R-type ! ! aR ! 183. 4 1 3 3 1 2 10803.1700 -0.0143 0.0300 184. 4 2 3 3 2 2 9991.3811 -0.0100 0.0100 ! 185. 5 1 4 4 1 3 13280.0898 -0.0212 0.0100 186. 5 0 5 4 0 4 11350.5833 -0.0149 0.0100 187. 5 1 5 4 1 4 11102.9671 0.0100 0.0100 ! 188. 5 2 4 4 2 3 12384.1108 -0.0003 0.0100 189. 5 2 3 4 2 2 13598.8072 -0.0257 0.0100 190.B 5 3 3 4 3 2 12777.5468 B 0.0185 0.0100 2.1E-07 12777.5171 191.B 49 29 20 48 30 19 12777.5468 B 0.0185 0.0100 4.7E-08 12777.5791 ! 192. 6 0 6 5 0 5 13344.6606 -0.0040 0.0100 193. 6 1 6 5 1 5 13202.7431 -0.0262 0.0100 ! ! bR ! 194. 5 0 5 4 1 4 10823.4985 0.0165 0.0100 195. 6 1 6 5 0 5 13482.2231 -0.0213 0.0100 196. 7 2 5 6 3 4 12124.3437 -0.0136 0.0100 197. 46 27 19 45 28 18 12808.2337 0.0009 0.0100 198. 50 30 20 49 31 19 11372.2736 0.0108 0.0100 199. 52 31 21 51 32 20 12749.2782 -0.0075 0.0100 ! ! Q-type ! ! aQ ! 200. 25 8 17 25 8 18 10328.9535 -0.0005 0.0100 201. 28 9 19 28 9 20 10467.5434 -0.0020 0.0100 202. 31 10 21 31 10 22 10498.7562 -0.0037 0.0100 203. 34 11 23 34 11 24 10436.6023 -0.0263 0.0100 204. 37 12 25 37 12 26 10294.2176 0.0098 0.0100 205. 40 13 27 40 13 28 10083.6812 0.0012 0.0100 206. 43 14 29 43 14 30 9816.3856 -0.0029 0.0100 207. 46 15 31 46 15 32 9502.8365 -0.0015 0.0100 208. 49 16 33 49 16 34 9152.6715 -0.0070 0.0100 209. 52 17 35 52 17 36 8774.6987 0.0100 0.0100 210. 55 18 37 55 18 38 8376.7596 -0.0042 0.0100 211. 56 18 38 56 18 39 12550.6939 0.0066 0.0100 212. 59 19 40 59 19 41 12026.8535 0.0064 0.0100 213. 65 21 44 65 21 45 10918.3863 0.0072 0.0100 ! ! bQ ! 214. 6 3 4 6 2 5 11056.6496 -0.0103 0.0100 215. 7 4 3 7 3 4 12244.8720 -0.0045 0.0100 216. 8 4 4 8 3 5 11380.1955 -0.0009 0.0100 217. 9 4 5 9 3 6 10486.9937 0.0004 0.0100 218. 10 4 6 10 3 7 9827.6706 -0.0125 0.0100 219. 11 3 8 11 2 9 11418.7230 0.0034 0.0100 220. 11 4 7 11 3 8 9652.5262 -0.0006 0.0100 221. 12 4 8 12 3 9 10136.3324 0.0030 0.0100 222. 13 4 9 13 3 10 11361.8182 0.0064 0.0100 223. 13 5 8 13 4 9 12330.5713 -0.0099 0.0100 224. 14 5 9 14 4 10 11888.9000 -0.0047 0.0100 225. 15 5 10 15 4 11 12147.0752 -0.0033 0.0100 ------------------------------------------------------------------------------------------------------ Sigma = 0.062158 203 Distinct lines in fit Sigma.w = 1.344560 193 Degrees of freedom A /MHz 3213.28048(71) LJK /mHz 0.0 B /MHz 1494.02484(16) LKKJ/mHz 0.0 C /MHz 1020.49650(16) LK /mHz 0.0 DJ /kHz 0.038365(11) lJ /mHz 0.0 DJK /kHz 0.14285(14) lJK /mHz 0.0 DK /kHz 0.33111(87) lKJ /mHz 0.0 dJ /kHz 0.0110484(39) lK /mHz 0.0 dK /kHz 0.12355(12) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz -0.0000162 PJK /microHz 0.0 HKJ / Hz 0.000300(59) PKJ /microHz 0.0 HK / Hz -0.00157(44) 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 0.6637 1.0000 C -0.0468 0.6699 1.0000 DJ 0.4996 0.9236 0.7072 1.0000 DJK 0.3798 0.6808 0.6423 0.7123 1.0000 DK 0.7831 0.3022 -0.3140 0.2544 -0.0050 1.0000 dJ 0.7191 0.7378 0.1910 0.7574 0.4504 0.6058 1.0000 dK 0.5411 0.5499 0.1783 0.6362 0.6994 0.3442 0.5548 1.0000 HKJ 0.2954 0.6164 0.5890 0.6872 0.9570 -0.1075 0.4387 0.6845 HK 0.5781 0.2318 -0.1999 0.2533 -0.0577 0.9395 0.5222 0.2562 HKJ HK HKJ 1.0000 HK -0.1842 1.0000 Mean value of |C.ij|, i.ne.j = 0.4922 Mean value of C.ij, i.ne.j = 0.4515 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 1 <0.10 * 1 <0.15 * 4 <0.20 **** 1 <0.25 * 4 <0.30 **** 3 <0.35 *** 1 <0.40 * 1 <0.45 * 2 <0.50 ** 3 <0.55 *** 3 <0.60 *** 4 <0.65 **** 6 <0.70 ****** 4 <0.75 **** 2 <0.80 ** 0 <0.85 0 <0.90 2 <0.95 ** 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 197. 46 27 19 45 28 18 12808.2337 0.0009 0.5193 mean of all values = 0.0489 WORST FITTING LINES (line number=(o-c)/error): 20= 3.3 81= -3.2 107= 3.2 150= 3.1 9= -3.0 152= 3.0 108= 2.9 _______________________________________________________________________________