ASFIT version 19a.V.2020 _______________________________________________________________________________ 2-aminopyridine, O- state (v=1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5778.5650191744125550031 +- 0.0002979290933063724 B = 2730.1893773778151626175 +- 0.0001442383017074111 C = 1857.1491343448183215514 +- 0.0001157347863635590 DJ = 0.0001372638876788029 +- 0.0000000160323192622 DJK = 0.0002032313326941847 +- 0.0000000700618838850 DK = 0.0009300291785238097 +- 0.0000002738118298929 dJ = 0.0000456265800006776 +- 0.0000000055620785902 dK = 0.0003649840666906016 +- 0.0000000949391315176 HK = 0.0000000005712660127 +- 0.0000000000654680032 Deviation of fit = 0.048432 Weighted deviation of fit = 0.968639 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! R.A.Kydd, I.M.Mills, J.Mol.Spectrosc. 42,320-326(1972) ! 1. 7 0 7 6 1 6 27698.8300 0.0032 0.0500 2. 7 1 7 6 0 6 28027.3300 -0.0119 0.0500 3. 8 0 8 7 1 7 31499.1900 -0.0091 0.0500 4. 9 0 9 8 1 8 35252.7500 -0.0112 0.0500 5. 9 1 9 8 0 8 35318.3300 0.0148 0.0500 6. 9 5 5 9 4 6 30564.9500 -0.0246 0.0500 7. 9 6 3 9 5 4 37282.9400 0.0189 0.0500 ! ! E.Ye, R.P.A.Bettens, J.Mol.Spectrosc. 223,73-79(2004) ! ! R-types ! 8. 29 0 29 28 1 28 109560.6600 0.0116 0.0500 9. 28 0 28 27 1 27 105846.8880 0.0401 0.0500 10. 27 0 27 26 1 26 102133.0300 0.0100 0.0500 11. 26 0 26 25 1 25 98419.2180 0.0513 0.0500 12. 25 0 25 24 1 24 94705.3040 0.0141 0.0500 13. 24 0 24 23 1 23 90991.4200 0.0283 0.0500 ! 14. 28 1 27 27 2 26 109550.9890 -0.0368 0.0500 15. 27 1 26 26 2 25 105837.5660 -0.0339 0.0500 16. 26 1 25 25 2 24 102124.2220 0.0242 0.0500 17. 25 1 24 24 2 23 98410.8190 -0.0118 0.0500 18. 24 1 23 23 2 22 94697.5470 0.0341 0.0500 19. 23 1 22 22 2 21 90984.2650 0.0049 0.0500 ! 20.B 27 2 25 26 3 24 109554.7930 B -0.0420 0.0500 1.0E+00 109554.8238 21.B 27 3 25 26 2 24 109554.7930 B -0.0420 0.0500 1.0E+00 109554.8462 22.B 26 2 24 25 3 23 105843.2160 B 0.0015 0.0500 1.0E+00 105843.1876 23.B 26 3 24 25 2 23 105843.2160 B 0.0015 0.0500 1.0E+00 105843.2415 24.B 25 2 23 24 3 22 102131.9250 B 0.0169 0.0500 1.0E+00 102131.8440 25.B 25 3 23 24 2 22 102131.9250 B 0.0169 0.0500 1.0E+00 102131.9722 26.E 24 2 22 23 3 21 98421.0560 0.2133 0.0500--excl 27. 23 2 21 22 3 20 94710.1760 -0.0437 0.0500 28. 22 2 20 21 3 19 90999.9700 0.0101 0.0500 29. 21 2 19 20 3 18 87289.8840 -0.0249 0.0500 ! 30. 24 3 22 23 2 21 98421.0460 -0.0997 0.0500 31. 23 3 21 22 2 20 94710.9450 0.0149 0.0500 32. 22 3 20 21 2 19 91001.6490 0.0385 0.0500 33. 21 3 19 20 2 18 87293.7380 0.0329 0.0500 34. 26 3 23 25 4 22 109593.1340 0.0421 0.0500 35. 25 3 22 24 4 21 105886.8180 -0.1473 0.0500 36. 24 3 21 23 4 20 102181.2020 -0.0353 0.0500 37. 23 3 20 22 4 19 98474.9220 -0.0512 0.0500 38. 22 3 19 21 4 18 94765.8230 -0.0847 0.0500 39. 21 3 18 20 4 17 91048.9260 -0.1149 0.0500 40. 20 3 17 19 4 16 87314.0140 0.0112 0.0500 ! 41.E 26 4 23 25 3 22 109594.3950 -0.3046 0.0500--excl 42. 25 4 22 24 3 21 105890.5880 0.0040 0.0500 43. 24 4 21 23 3 20 102189.3240 0.0306 0.0500 44. 23 4 20 22 3 19 98492.6950 0.0054 0.0500 45. 22 4 19 21 3 18 94804.3090 -0.0267 0.0500 46. 21 4 18 20 3 17 91131.1110 0.0077 0.0500 47. 20 4 17 19 3 16 87486.1300 -0.0084 0.0500 48. 25 4 21 24 5 20 109687.7870 0.0123 0.0500 49. 24 4 20 23 5 19 105969.2750 0.0001 0.0500 50. 23 4 19 22 5 18 102222.6100 -0.0258 0.0500 51. 22 4 18 21 5 17 98418.3790 -0.0004 0.0500 52. 21 4 17 20 5 16 94503.5800 -0.0004 0.0500 53. 20 4 16 19 5 15 90389.0300 0.0359 0.0500 ! 54. 25 5 21 24 4 20 109754.8080 -0.0253 0.0500 55. 24 5 20 23 4 19 106108.3580 -0.0005 0.0500 56. 23 5 19 22 4 18 102505.8490 0.0009 0.0500 57. 22 5 18 21 4 17 98982.9650 0.0387 0.0500 58. 21 5 17 20 4 16 95600.9750 0.0090 0.0500 59.E 20 5 16 19 4 15 92458.2750 0.2068 0.0500--excl 60. 24 5 19 23 6 18 109307.9250 -0.0467 0.0500 61. 23 5 18 22 6 17 105049.1610 -0.0421 0.0500 62. 22 5 17 21 6 16 100357.9740 -0.0049 0.0500 63. 21 5 16 20 6 15 95015.1300 -0.0412 0.0500 64. 20 5 15 19 6 14 88796.2440 0.0510 0.0500 ! 65. 19 6 14 18 5 13 102166.6970 -0.0313 0.0500 66. 18 6 13 17 5 12 102081.7180 -0.0001 0.0500 67. 17 6 12 16 5 11 102018.4230 0.0155 0.0500 68. 16 6 11 15 5 10 101628.6750 0.0199 0.0500 69. 15 6 10 14 5 9 100611.1880 0.0103 0.0500 70. 14 6 9 13 5 8 98759.2510 0.0014 0.0500 ! 71. 10 7 4 9 6 3 91318.4110 -0.0003 0.0500 72. 10 7 3 9 6 4 91325.2010 0.0307 0.0500 ! 73. 9 8 2 8 7 1 93636.3690 0.0097 0.0500 74. 11 9 3 10 8 2 109828.4520 -0.0461 0.0500 ! ! Q-types ! 75. 26 1 25 26 0 26 93156.3430 0.0279 0.0500 76. 27 1 26 27 0 27 96860.9740 0.0788 0.0500 77. 28 1 27 28 0 28 100565.0950 0.0217 0.0500 78. 29 1 28 29 0 29 104268.9230 0.0321 0.0500 ! 79. 28 2 26 28 1 27 95518.6370 0.0423 0.0500 80. 29 2 27 29 1 28 99232.9520 0.0377 0.0500 81. 30 2 28 30 1 29 102946.1110 0.0821 0.0500 82. 31 2 29 31 1 30 106658.0250 -0.0473 0.0500 ! 83. 29 3 26 29 2 27 93983.9990 -0.0038 0.0500 84. 30 3 27 30 2 28 97717.8270 0.0052 0.0500 85. 31 3 28 31 2 29 101448.6810 -0.0333 0.0500 86. 32 3 29 32 2 30 105177.1770 0.1436 0.0500 87. 33 3 30 33 2 31 108903.0720 -0.0024 0.0500 ! 88.? 30 4 26 30 3 27 92222.2070 0.1604 0.0500 >3*Err 89. 31 4 27 31 3 28 95988.2940 0.0523 0.0500 90. 32 4 28 32 3 29 99748.4610 0.0853 0.0500 91. 33 4 29 33 3 30 103503.3800 0.1240 0.0500 92. 34 4 30 34 3 31 107253.5170 -0.0229 0.0500 ! 93. 31 5 26 31 4 27 90184.4890 -0.0053 0.0500 94. 32 5 27 32 4 28 94001.9700 0.0600 0.0500 95. 33 5 28 33 4 29 97807.5250 0.0148 0.0500 96. 34 5 29 34 4 30 101603.2860 0.1377 0.0500 97. 35 5 30 35 4 31 105390.2670 0.0218 0.0500 98. 36 5 31 36 4 32 109169.8940 -0.0333 0.0500 ! 99. 31 6 25 31 5 26 83866.0160 0.0311 0.0500 100. 32 6 26 32 5 27 87797.2540 0.0635 0.0500 101. 33 6 27 33 5 28 91697.3460 -0.0256 0.0500 102. 35 6 29 35 5 30 99431.2410 0.0226 0.0500 103. 36 6 30 36 5 31 103273.0920 0.0221 0.0500 104. 37 6 31 37 5 32 107101.6640 -0.1194 0.0500 ! 105. 32 7 26 32 6 27 87822.0170 0.0068 0.0500 106. 33 7 27 33 6 28 91709.3750 -0.0779 0.0500 107. 35 7 29 35 6 30 99433.9820 0.0071 0.0500 ! 108. 34 8 26 34 7 27 81222.9040 -0.0704 0.0500 109. 36 8 28 36 7 29 89818.0920 -0.0288 0.0500 110. 38 8 30 38 7 31 98014.0600 0.0318 0.0500 111. 40 8 32 40 7 33 106007.0500 0.0100 0.0500 ! 112. 34 9 26 34 8 27 81901.8680 0.0349 0.0500 113. 36 9 28 36 8 29 90013.4830 0.0205 0.0500 114. 38 9 30 38 8 31 98066.0620 -0.0961 0.0500 115. 40 9 32 40 8 33 106020.2340 0.0849 0.0500 ! 116. 40 10 30 40 9 31 90139.6920 0.0202 0.0500 117. 41 10 31 41 9 32 94797.8200 -0.1415 0.0500 118. 42 10 32 42 9 33 99254.1000 -0.0842 0.0500 119. 43 10 33 43 9 34 103570.7360 -0.0207 0.0500 120. 44 10 34 44 9 35 107789.0380 -0.0917 0.0500 ! 121. 43 11 32 43 10 33 94397.0380 -0.0697 0.0500 122. 44 11 33 44 10 34 99218.8430 -0.0259 0.0500 123. 45 11 34 45 10 35 103803.2620 -0.0301 0.0500 124. 46 11 35 46 10 36 108222.6940 -0.0282 0.0500 ! 125. 43 12 31 43 11 32 80729.1970 -0.0406 0.0500 126. 44 12 32 44 11 33 87239.6760 -0.0309 0.0500 127. 45 12 33 45 11 34 93139.6120 -0.0631 0.0500 128. 46 12 34 46 11 35 98524.8250 0.0600 0.0500 ! 129. 24 13 11 24 12 12 83922.6060 -0.0595 0.0500 130. 26 13 13 26 12 14 82853.0490 -0.0211 0.0500 131. 28 13 15 28 12 16 81408.1140 0.0011 0.0500 132. 30 13 17 30 12 18 79363.5150 0.0196 0.0500 ! 133. 28 14 14 28 13 15 89569.0640 0.0013 0.0500 134. 30 14 16 30 13 17 88187.1550 -0.0917 0.0500 135. 32 14 18 32 13 19 86328.0530 0.0135 0.0500 ! 136. 25 15 10 25 14 11 98483.9910 0.0159 0.0500 137. 26 15 11 26 14 12 98144.8860 -0.0081 0.0500 138. 28 15 13 28 14 14 97325.7130 -0.0303 0.0500 139. 30 15 15 30 14 16 96279.8550 -0.0512 0.0500 ! 140. 35 17 19 35 16 20 109090.2870 -0.0324 0.0500 141. 36 17 20 36 16 21 108421.5160 0.0406 0.0500 142. 37 17 21 37 16 22 107679.5730 -0.0098 0.0500 143. 38 17 22 38 16 23 106857.2230 -0.0455 0.0500 144. 39 17 23 39 16 24 105947.1540 -0.0083 0.0500 145. 41 17 25 41 16 26 103840.7460 0.0205 0.0500 146. 45 17 29 45 16 30 98670.3000 -0.0377 0.0500 ! ! IFPAN MMW ! ! type-II bands ! 147. 69 1 69 68 0 68 258075.1710 -0.0098 0.0500 148. 68 2 67 67 1 66 258061.7650 -0.0203 0.0500 149. 67 3 65 66 2 64 258049.6510 -0.0098 0.0500 150. 66 4 63 65 3 62 258040.3020 0.0124 0.0500 151. 65 5 61 64 4 60 258035.6390 -0.0406 0.0500 152. 64 6 59 63 5 58 258038.5770 0.0020 0.0500 153. 63 7 57 62 6 56 258052.7690 -0.0033 0.0500 154. 62 8 55 61 7 54 258083.6280 0.0198 0.0500 155. 61 9 53 60 8 52 258138.8260 0.0849 0.0500 156. 60 10 51 59 9 50 258229.4670 0.0034 0.0500 157. 59 11 49 58 10 48 258372.9980 -0.0399 0.0500 158.E 58 12 47 57 11 46 258597.0730 -0.1912 0.0500--excl 159. 57 12 45 56 13 44 258947.0820 0.0881 0.0500 160. 57 13 45 56 12 44 258952.2920 0.1128 0.0500 161. 36 14 22 35 13 23 257168.0490 -0.0412 0.0500 162. 37 14 24 36 13 23 257482.4790 0.0585 0.0500 163. 31 17 15 30 16 14 257478.2910 0.0629 0.0500 164. 28 19 10 27 18 9 257769.6770 0.0279 0.0500 165. 25 21 4 24 20 5 257752.9870 0.0496 0.0500 166. 35 15 20 34 14 21 260394.6860 0.0212 0.0500 ! 167. 56 13 43 55 14 42 259470.6410 -0.0247 0.0500 168. 56 14 43 55 13 42 259573.7260 -0.0074 0.0500 169. 55 14 41 54 15 40 259767.9210 -0.0019 0.0500 170. 54 15 40 53 14 39 258446.8490 0.0596 0.0500 171. 48 15 34 47 14 33 259261.3960 -0.0616 0.0500 172. 39 14 26 38 13 25 259723.2550 0.0229 0.0500 173. 35 15 21 34 14 20 260261.6610 -0.1163 0.0500 174. 33 16 18 32 15 17 259239.0130 -0.0458 0.0500 175. 33 16 17 32 15 18 259240.8930 -0.0477 0.0500 176. 30 18 13 29 17 12 259976.7920 0.0048 0.0500 177. 27 20 7 26 19 8 260092.5650 0.0141 0.0500 178. 24 22 2 23 21 3 260028.0020 0.0074 0.0500 ! 179. 71 11 61 70 10 60 302718.7690 0.0102 0.0500 180. 70 12 59 69 11 58 302825.6400 0.0357 0.0500 181. 69 13 57 68 12 56 302982.9720 -0.0263 0.0500 182.E 67 15 53 66 14 52 303551.6500 -0.1565 0.1000--excl 183.E 67 14 53 66 15 52 303551.6500 0.4496 0.1000--excl 184. 66 16 51 65 15 50 304065.4880 -0.0936 0.0500 185. 66 15 51 65 16 50 304052.7260 0.0699 0.0500 186. 35 21 15 34 20 14 303872.4130 0.0262 0.0500 187. 29 25 5 28 24 4 303949.8630 0.0138 0.0500 188. 32 23 10 31 22 9 303998.7780 -0.0318 0.0500 189. 71 17 54 70 18 53 330602.5830 0.0443 0.0500 190. 71 18 54 70 17 53 330644.7240 0.0303 0.0500 191. 70 18 52 69 19 51 331373.5060 0.0390 0.0500 ! 192. 89 1 89 88 0 88 332290.9200 -0.0499 0.0500 193. 88 2 87 87 1 86 332277.1980 -0.0500 0.0500 194. 87 3 85 86 2 84 332264.0220 -0.0094 0.0500 195. 86 4 83 85 3 82 332252.1070 0.0015 0.0500 196. 85 5 81 84 4 80 332242.4650 0.0067 0.0500 197. 84 6 79 83 5 78 332236.3480 0.0092 0.0500 198. 83 7 77 82 6 76 332235.3090 -0.0259 0.0500 199. 82 8 75 81 7 74 332241.4260 -0.0542 0.0500 200. 81 9 73 80 8 72 332257.4080 0.0059 0.0500 201. 80 10 71 79 9 70 332286.5250 -0.0070 0.0500 202. 79 11 69 78 10 68 332333.4690 0.0601 0.0500 203. 78 12 67 77 11 66 332404.1590 0.0251 0.0500 204. 77 13 65 76 12 64 332507.0840 0.0158 0.0500 205. 76 14 63 75 13 62 332653.9590 0.0053 0.0500 206. 75 15 61 74 14 60 332861.7910 -0.0089 0.0500 207. 41 21 21 40 20 20 331064.7890 0.0095 0.0500 208. 29 29 1 28 28 0 331580.3070 -0.0008 0.0500 209. 38 23 16 37 22 15 331605.3560 -0.0372 0.0500 210. 32 27 6 31 26 5 331679.1840 -0.0031 0.0500 211. 35 25 11 34 24 10 331723.6950 -0.0128 0.0500 ! ! Q-types ! 212.E 43 38 5 43 37 6 258670.0330 -0.1553 0.0500--excl 213. 44 38 6 44 37 7 258579.1580 0.0811 0.0500 214. 45 38 7 45 37 8 258481.6000 -0.0390 0.0500 215. 46 38 8 46 37 9 258377.5640 -0.0106 0.0500 216. 47 38 9 47 37 10 258266.5870 0.0120 0.0500 217. 48 38 10 48 37 11 258148.3740 0.0523 0.0500 218. 49 38 11 49 37 12 258022.4410 -0.0457 0.0500 219. 50 38 12 50 37 13 257888.7150 -0.0169 0.0500 220. 51 38 13 51 37 14 257746.7630 0.0544 0.0500 221. 53 38 15 53 37 16 257436.4060 -0.0011 0.0500 222. 54 38 16 54 37 17 257267.3590 -0.0160 0.0500 223. 70 39 31 70 38 32 260354.6760 -0.0184 0.0500 224. 71 39 32 71 38 33 259985.8360 -0.0056 0.0500 225. 76 39 37 76 38 38 257865.9800 0.0398 0.0500 226. 77 39 38 77 38 39 257381.4410 -0.0403 0.0500 227. 68 49 19 68 48 20 332857.2160 -0.0221 0.0500 228. 69 49 20 69 48 21 332692.9190 -0.0266 0.0500 229. 71 49 22 71 48 23 332342.0140 -0.1186 0.0500 230. 74 49 25 74 48 26 331756.6700 -0.0390 0.0500 231. 75 49 26 75 48 27 331544.8320 0.0654 0.0500 232. 76 49 27 76 48 28 331323.9860 0.0043 0.0500 233. 77 49 28 77 48 29 331094.1400 0.0616 0.0500 234. 79 49 30 79 48 31 330605.8360 0.0619 0.0500 235. 86 40 46 86 39 47 260009.3330 -0.0069 0.0500 236. 87 40 47 87 39 48 259324.7920 0.0048 0.0500 237. 73 3 70 73 2 71 257229.3500 0.0309 0.0500 238. 80 8 72 80 7 73 257394.1930 -0.0446 0.0500 239. 82 9 73 82 8 74 259456.7550 -0.0342 0.0500 240. 85 12 74 85 11 75 259631.5090 -0.0511 0.0500 241. 88 14 75 88 13 76 259483.7360 -0.0147 0.0500 242. 89 14 75 89 13 76 257380.0340 -0.0227 0.0500 243. 96 18 78 96 17 79 259436.5490 0.1238 0.0500 244. 100 8 92 100 7 93 331708.2690 -0.0574 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.048432 234 Distinct lines in fit Sigma.w = 0.968639 225 Degrees of freedom A /MHz 5778.56502(30) LJK /mHz [ 0.] B /MHz 2730.18938(14) LKKJ/mHz [ 0.] C /MHz 1857.14913(12) LK /mHz [ 0.] DJ /kHz 0.137264(16) lJ /mHz [ 0.] DJK /kHz 0.203231(70) lJK /mHz [ 0.] DK /kHz 0.93003(27) lKJ /mHz [ 0.] dJ /kHz 0.0456266(56) lK /mHz [ 0.] dK /kHz 0.364984(95) PJ /microHz [ 0.] HJ / Hz [ 0.] PJJK /microHz [ 0.] HJK / Hz [ 0.] PJK /microHz [ 0.] HKJ / Hz [ 0.] PKJ /microHz [ 0.] HK / Hz 0.000571(65) PKKJ /microHz [ 0.] hJ / Hz [ 0.] PK /microHz [ 0.] hJK / Hz [ 0.] pJ /microHz [ 0.] hK / Hz [ 0.] pJJK /microHz [ 0.] LJ /mHz [ 0.] pJK /microHz [ 0.] LJJK/mHz [ 0.] pKKJ /microHz [ 0.] pK /microHz [ 0.] CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK dJ dK A 1.0000 B -0.0388 1.0000 C -0.0299 0.7765 1.0000 DJ -0.0822 0.7938 0.5989 1.0000 DJK 0.2692 -0.1644 -0.0233 -0.4015 1.0000 DK 0.7126 -0.2076 -0.2161 -0.1437 -0.1827 1.0000 dJ -0.0656 0.4664 -0.0202 0.7028 -0.4648 -0.0181 1.0000 dK -0.1286 0.1891 -0.0236 0.5574 -0.1722 -0.1382 0.5914 1.0000 HK 0.6754 -0.1751 -0.1488 -0.1863 0.0652 0.9346 -0.1240 -0.1307 HK HK 1.0000 Mean value of |C.ij|, i.ne.j = 0.2950 Mean value of C.ij, i.ne.j = 0.1124 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 6 <0.05 ****** 3 <0.10 *** 6 <0.15 ****** 6 <0.20 ****** 2 <0.25 ** 1 <0.30 * 0 <0.35 0 <0.40 1 <0.45 * 2 <0.50 ** 0 <0.55 3 <0.60 *** 0 <0.65 1 <0.70 * 2 <0.75 ** 2 <0.80 ** 0 <0.85 0 <0.90 1 <0.95 * 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 243. 96 18 78 96 17 79 259436.5490 0.1238 0.5257 mean of all values = 0.0381 WORST FITTING LINES (line number=(o-c)/error): 88= 3.2 35= -2.9 86= 2.9 117= -2.8 96= 2.8 91= 2.5 _______________________________________________________________________________