ASFIT version 29.V.2015 _______________________________________________________________________________ 1,1,1-trichloroethane, double 37Cl species _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-III.r: A = 2338.6926765780235655257 +- 0.0002483577915625609 B = 2279.3461354971582295548 +- 0.0002391666963852891 C = 1648.7519739634194593236 +- 0.0084614026422728320 DJ = 0.0004030157431997725 +- 0.0000000396373252396 DJK = -0.0003603355304863513 +- 0.0000001018192301586 DK = 0.0000900000000000000 d1 = -0.0000039204981200263 +- 0.0000000092670447562 d2 = -0.0000014980716097598 +- 0.0000000101267767512 HJ = 0.0000000001239651498 +- 0.0000000000036065044 HJK = -0.0000000003533954635 +- 0.0000000000110831538 HKJ = 0.0000000004074677236 +- 0.0000000000247388249 h3 = 0.0000000000151423009 +- 0.0000000000007261417 Deviation of fit = 0.034313 Weighted deviation of fit = 1.069101 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 7 5 2 6 4 2 32175.8220 -0.0223 0.7000 2. 7 4 4 6 3 4 32306.3700 0.1901 0.7000 3. 26 26 0 25 25 0 121380.5670 -0.0112 0.0300 4. 26 26 1 25 25 1 121380.5670 -0.0218 0.0300 5. 27 23 5 26 22 5 124514.8920 0.0013 0.0300 6. 27 18 10 26 17 10 124504.6710 -0.0204 0.0300 7. 27 17 10 26 16 10 124504.6710 0.0036 0.0300 8. 27 15 12 26 14 12 124547.7320 -0.0118 0.0300 9. 27 12 15 26 11 15 124582.9490 -0.0132 0.0300 10. 27 9 18 26 8 18 124602.9210 -0.0168 0.0300 11. 27 7 20 26 6 20 124612.1640 -0.0114 0.0300 12. 27 6 21 26 5 21 124616.0340 -0.0095 0.0300 13. 36 29 8 35 28 8 165700.5110 -0.0143 0.0300 14. 36 27 9 35 26 9 165698.9780 0.0347 0.0300 15. 36 28 9 35 27 9 165747.3420 0.0474 0.0300 16. 36 26 11 35 25 11 165884.8640 -0.0452 0.0300 17. 36 24 12 35 23 12 165931.1840 0.0175 0.0300 18. 36 23 13 35 22 13 165966.4070 0.0462 0.0300 19. 36 22 14 35 21 14 165993.9130 0.0277 0.0300 20. 36 21 15 35 20 15 166016.0060 0.0329 0.0300 21. 36 20 16 35 19 16 166034.0600 -0.0088 0.0300 22. 36 19 17 35 18 17 166049.1770 0.0211 0.0300 23. 36 18 18 35 17 18 166061.9170 -0.0118 0.0300 24. 36 16 20 35 15 20 166082.4510 0.0316 0.0300 25. 36 15 21 35 14 21 166090.7840 -0.0110 0.0300 26. 36 14 22 35 13 22 166098.2260 -0.0112 0.0300 27. 39 39 0 38 38 0 182117.9920 -0.0040 0.0300 28. 40 32 8 39 31 8 183465.2010 -0.0514 0.0300 29. 40 33 8 39 32 8 184106.8800 -0.0154 0.0300 30. 40 32 9 39 31 9 184067.6960 -0.0210 0.0300 31. 40 30 10 39 29 10 184103.1600 0.0382 0.0300 32. 40 31 10 39 30 10 184137.2480 0.0171 0.0300 33. 40 30 11 39 29 11 184220.0150 -0.0640 0.0300 34. 40 27 13 39 26 13 184335.8130 -0.0125 0.0300 35. 40 28 13 39 27 13 184335.8130 -0.0329 0.0300 36. 40 26 14 39 25 14 184374.4340 0.0046 0.0300 37. 40 25 15 39 24 15 184405.1160 0.0041 0.0300 38. 40 24 16 39 23 16 184430.0750 0.0051 0.0300 39. 40 23 17 39 22 17 184450.7730 0.0170 0.0300 40. 40 22 18 39 21 18 184468.1400 -0.0371 0.0300 41. 40 21 19 39 20 19 184483.0880 0.0332 0.0300 42. 40 19 21 39 18 21 184507.1690 -0.0042 0.0300 43. 40 18 22 39 17 22 184517.0910 -0.0285 0.0300 44. 40 17 23 39 16 23 184526.0120 0.0147 0.0300 45. 40 16 24 39 15 24 184534.0460 0.0518 0.0300 46. 44 37 8 43 36 8 202615.1850 -0.0471 0.0300 47. 44 35 10 43 34 10 202435.7440 0.0114 0.0300 48. 44 34 11 43 33 11 202522.9940 0.0600 0.0300 49. 44 32 12 43 31 12 202608.6340 -0.0046 0.0300 50. 44 33 12 43 32 12 202611.2610 0.0499 0.0300 51. 44 31 13 43 30 13 202680.2760 0.0581 0.0300 52. 44 30 14 43 29 14 202733.5760 0.0350 0.0300 53. 44 29 15 43 28 15 202775.3050 -0.0133 0.0300 54. 44 27 17 43 26 17 202836.7120 -0.0002 0.0300 55. 44 26 18 43 25 18 202859.8920 -0.0328 0.0300 56. 44 25 19 43 24 19 202879.6380 -0.0117 0.0300 57. 44 24 20 43 23 20 202896.6120 -0.0154 0.0300 58. 44 23 21 43 22 21 202911.3940 -0.0156 0.0300 59. 44 22 22 43 21 22 202924.4110 -0.0048 0.0300 60. 44 21 23 43 20 23 202935.9450 -0.0256 0.0300 61. 44 20 24 43 19 24 202946.3170 -0.0118 0.0300 62. 44 19 25 43 18 25 202955.7140 0.0209 0.0300 63. 44 17 27 43 16 27 202972.0400 -0.0216 0.0300 64. 44 16 28 43 15 28 202979.3120 0.0051 0.0300 65. 44 15 29 43 14 29 202986.0320 -0.0201 0.0300 66. 44 14 30 43 13 30 202992.3870 0.0148 0.0300 67. 44 13 31 43 12 31 202998.3400 0.0103 0.0300 68. 45 45 0 44 44 0 210129.9360 -0.0064 0.0300 69. 45 44 1 44 43 1 209725.9950 0.0225 0.0300 70. 45 37 9 44 36 9 207037.3240 -0.0173 0.0300 71. 45 36 10 44 35 10 207012.4380 -0.0119 0.0300 72. 45 34 11 44 33 11 207058.1200 0.0875 0.0300 73. 45 35 11 44 34 11 207094.2250 0.0232 0.0300 74. 45 34 12 44 33 12 207187.3840 -0.0099 0.0300 75. 45 31 14 44 30 14 207319.5830 0.0096 0.0300 76. 45 30 15 44 29 15 207364.6000 -0.0042 0.0300 77. 45 29 16 44 28 16 207400.7840 -0.0166 0.0300 78. 45 28 17 44 27 17 207430.5200 -0.0179 0.0300 79. 45 27 18 44 26 18 207455.3970 -0.0050 0.0300 80. 45 26 19 44 25 19 207476.5250 0.0223 0.0300 81. 45 25 20 44 24 20 207494.6610 0.0176 0.0300 82. 45 24 21 44 23 21 207510.4260 0.0053 0.0300 83. 45 23 22 44 22 22 207524.3130 0.0254 0.0300 84. 45 22 23 44 21 23 207536.5760 -0.0176 0.0300 85. 45 21 24 44 20 24 207547.5930 -0.0201 0.0300 86. 45 20 25 44 19 25 207557.5830 0.0190 0.0300 87. 45 19 26 44 18 26 207566.5890 -0.0323 0.0300 88. 45 18 27 44 17 27 207574.8740 -0.0533 0.0300 89. 45 17 28 44 16 28 207582.5830 -0.0154 0.0300 90. 45 15 30 44 14 30 207596.4340 0.0288 0.0300 91. 45 5 40 44 4 40 207648.7250 -0.0155 0.0300 92. 45 3 42 44 2 42 207657.6050 0.0049 0.0300 93. 48 48 0 47 47 0 224130.0620 0.0200 0.0300 94. 48 47 1 47 46 1 223726.3400 -0.0049 0.0300 95. 48 46 2 47 45 2 223321.1360 0.0299 0.0300 96. 48 39 10 47 38 10 220762.4460 0.0073 0.0300 97. 49 44 5 48 43 5 226741.8970 -0.0058 0.0300 98. 49 43 7 48 42 7 226309.3080 0.0485 0.0300 99. 49 41 9 48 40 9 225525.8380 0.0391 0.0300 100. 49 40 10 48 39 10 225355.5020 -0.0672 0.0300 101. 49 39 11 48 38 11 225372.7580 0.0283 0.0300 102. 49 37 12 48 36 12 225446.2500 -0.0139 0.0300 103. 49 38 12 48 37 12 225471.3960 0.0009 0.0300 104. 49 36 13 48 35 13 225566.5920 0.0629 0.0300 105. 49 33 16 48 32 16 225755.1970 -0.0130 0.0300 106. 49 32 17 48 31 17 225794.2420 0.0027 0.0300 107. 49 31 18 48 30 18 225826.6420 -0.0049 0.0300 108. 49 30 19 48 29 19 225853.9940 -0.0011 0.0300 109. 49 29 20 48 28 20 225877.3240 -0.0690 0.0300 110. 49 28 21 48 27 21 225897.6660 0.0131 0.0300 111. 49 27 22 48 26 22 225915.3520 -0.0329 0.0300 112. 49 26 23 48 25 23 225931.0650 0.0086 0.0300 113. 49 25 24 48 24 24 225944.9670 -0.0646 0.0300 114. 49 24 25 48 23 25 225957.5940 -0.0046 0.0300 115. 49 23 26 48 22 26 225968.9780 -0.0100 0.0300 116. 49 22 27 48 21 27 225979.3750 -0.0114 0.0300 117. 49 21 28 48 20 28 225988.9290 -0.0173 0.0300 118. 49 20 29 48 19 29 225997.8250 0.0314 0.0300 119. 49 18 31 48 17 31 226013.6840 -0.0676 0.0300 120. 49 17 32 48 16 32 226021.0160 -0.0075 0.0300 121. 49 16 33 48 15 33 226027.9090 -0.0023 0.0300 122. 49 15 34 48 14 34 226034.3960 -0.0721 0.0300 123. 49 14 35 48 13 35 226040.7560 0.0162 0.0300 124. 49 13 36 48 12 36 226046.7820 0.0164 0.0300 125. 49 12 37 48 11 37 226052.6040 0.0243 0.0300 126. 49 11 38 48 10 38 226058.2000 -0.0117 0.0300 127. 49 9 40 48 8 40 226069.0250 -0.0041 0.0300 128. 49 8 41 48 7 41 226074.3000 0.0429 0.0300 129. 49 7 42 48 6 42 226079.3860 -0.0027 0.0300 130. 49 6 43 48 5 43 226084.4320 -0.0074 0.0300 131. 49 5 44 48 4 44 226089.4190 -0.0041 0.0300 132. 49 4 45 48 3 45 226094.3540 0.0021 0.0300 133. 49 2 47 48 1 47 226104.0930 0.0056 0.0300 134. 62 61 1 61 60 1 289000.6950 0.0009 0.0300 135. 62 57 5 61 56 5 287372.5990 -0.0553 0.0300 136. 62 56 6 61 55 6 286953.9530 0.0842 0.0300 137. 62 57 6 61 56 6 287372.5990 -0.0594 0.0300 138. 62 56 7 61 55 7 286953.9570 0.0196 0.0300 139. 62 54 9 61 53 9 286080.8730 -0.0443 0.0300 140. 62 47 15 61 46 15 285108.3990 0.0012 0.0300 141. 62 48 15 61 47 15 285120.6980 -0.0181 0.0300 142. 62 46 16 61 45 16 285231.6720 0.0451 0.0300 143. 62 45 17 61 44 17 285322.3410 0.0554 0.0300 144. 62 44 18 61 43 18 285394.1010 -0.0141 0.0300 145. 62 43 19 61 42 19 285452.9440 -0.0179 0.0300 146. 62 42 20 61 41 20 285502.2000 -0.0104 0.0300 147. 62 41 21 61 40 21 285544.1360 0.0337 0.0300 148. 62 40 22 61 39 22 285580.2200 0.0045 0.0300 149. 62 39 23 61 38 23 285611.6850 -0.0184 0.0300 150. 62 38 24 61 37 24 285639.4610 0.0279 0.0300 151. 62 37 25 61 36 25 285664.0870 0.0157 0.0300 152. 62 36 26 61 35 26 285686.1160 -0.0241 0.0300 153. 62 35 27 61 34 27 285706.0600 0.0053 0.0300 154. 62 34 28 61 33 28 285724.0880 -0.0618 0.0300 155. 62 33 29 61 32 29 285740.6830 -0.0150 0.0300 156. 62 32 30 61 31 30 285755.9340 0.0102 0.0300 157. 62 31 31 61 30 31 285769.9850 -0.0287 0.0300 158. 62 30 32 61 29 32 285783.1250 0.0013 0.0300 159. 62 29 33 61 28 33 285795.4030 0.0177 0.0300 160. 62 28 34 61 27 34 285806.9200 0.0097 0.0300 161. 62 27 35 61 26 35 285817.7950 0.0011 0.0300 162. 62 26 36 61 25 36 285828.1150 -0.0029 0.0300 163. 62 25 37 61 24 37 285837.9530 0.0002 0.0300 164. 62 24 38 61 23 38 285847.3300 -0.0298 0.0300 165. 62 23 39 61 22 39 285856.4500 0.0579 0.0300 166. 62 22 40 61 21 40 285865.1070 0.0107 0.0300 167. 62 21 41 61 20 41 285873.5270 0.0140 0.0300 168. 62 20 42 61 19 42 285881.6510 -0.0272 0.0300 169. 62 19 43 61 18 43 285889.6510 0.0273 0.0300 170. 62 18 44 61 17 44 285897.4000 0.0225 0.0300 171. 62 17 45 61 16 45 285904.9870 0.0223 0.0300 172. 62 16 46 61 15 46 285912.4090 0.0015 0.0300 173. 62 15 47 61 14 47 285919.7510 0.0252 0.0300 174. 62 14 48 61 13 48 285927.0150 0.0774 0.0300 175. 62 13 49 61 12 49 285934.0470 -0.0118 0.0300 176. 62 12 50 61 11 50 285941.0880 -0.0159 0.0300 177. 62 11 51 61 10 51 285948.1000 0.0142 0.0300 178. 62 10 52 61 9 52 285954.9810 -0.0355 0.0300 179. 62 9 53 61 8 53 285961.8440 -0.0626 0.0300 180. 62 8 54 61 7 54 285968.7250 -0.0408 0.0300 181. 62 7 55 61 6 55 285975.5750 -0.0280 0.0300 182. 62 6 56 61 5 56 285982.4500 0.0239 0.0300 183. 62 5 57 61 4 57 285989.3000 0.0574 0.0300 184. 65 65 0 64 64 0 303375.5730 0.0149 0.0300 185. 65 62 3 64 61 3 302166.0430 0.0848 0.0300 186. 66 66 0 65 65 0 308031.7640 -0.0014 0.0300 187. 66 63 3 65 62 3 306822.5680 0.0228 0.0300 188. 66 60 6 65 59 6 305590.1720 0.0001 0.0300 189. 66 60 7 65 59 7 305590.1720 -0.0110 0.0300 190. 66 58 9 65 57 9 304729.9160 -0.0404 0.0300 191. 66 58 8 65 57 8 304728.0770 0.0105 0.0300 192. 66 38 28 65 37 28 304074.2300 -0.0061 0.0300 193. 66 54 12 65 53 12 302265.2130 0.0059 0.0300 194. 67 55 13 66 54 13 307807.1950 -0.0389 0.0300 195. 67 54 14 66 53 14 307770.6060 0.0373 0.0300 196. 67 53 15 66 52 15 307878.7330 -0.0078 0.0300 197. 67 54 13 66 53 13 306833.6920 0.0569 0.0300 198. 66 19 47 65 18 47 304301.5820 0.0313 0.0300 199. 66 18 48 65 17 48 304309.6890 0.0421 0.0300 200. 66 17 49 65 16 49 304317.6200 -0.0006 0.0300 201. 66 15 51 65 14 51 304333.2950 0.0260 0.0300 202. 66 11 55 65 10 55 304363.7550 -0.0060 0.0300 203. 66 9 57 65 8 57 304378.7920 0.0066 0.0300 204. 71 71 0 70 70 0 331302.8360 -0.0254 0.0300 205. 71 70 1 70 69 1 330901.2760 0.0041 0.0300 206. 71 69 2 70 68 2 330499.0000 0.0069 0.0300 207. 71 68 3 70 67 3 330095.4940 -0.0043 0.0300 208. 71 67 4 70 66 4 329690.0990 0.0191 0.0300 209. 71 66 5 70 65 5 329281.7650 0.0011 0.0300 210. 72 59 14 71 58 14 330652.4380 -0.0012 0.0300 211. 72 58 15 71 57 15 330629.7600 -0.0360 0.0300 212. 72 55 17 71 54 17 330884.9600 -0.0460 0.0300 213. 72 52 21 71 51 21 331283.1070 0.0102 0.0300 214. 72 51 22 71 50 22 331342.1130 -0.0756 0.0300 215. 72 50 23 71 49 23 331392.9820 0.0060 0.0300 216. 72 49 24 71 48 24 331437.1940 0.0223 0.0300 217. 72 46 26 71 45 26 331510.5110 -0.0240 0.0300 218. 72 45 27 71 44 27 331541.3500 -0.0523 0.0300 219. 72 44 28 71 43 28 331569.1490 -0.0779 0.0300 220. 72 42 30 71 41 30 331617.5820 0.0438 0.0300 221. 72 41 31 71 40 31 331638.6420 -0.0777 0.0300 222. 72 40 32 71 39 32 331658.2210 -0.0617 0.0300 223. 72 39 33 71 38 33 331676.4020 -0.0423 0.0300 224. 72 38 34 71 37 34 331693.3870 -0.0008 0.0300 225. 72 36 36 71 35 36 331724.2460 0.0263 0.0300 226. 72 34 38 71 33 38 331751.8110 0.0383 0.0300 227. 72 33 39 71 32 39 331764.5280 -0.0307 0.0300 228. 72 32 40 71 31 40 331776.7550 -0.0323 0.0300 229. 72 31 41 71 30 41 331788.5040 -0.0197 0.0300 230. 75 75 0 74 74 0 349907.2010 -0.0286 0.0300 231. 75 74 1 74 73 1 349506.0650 0.0305 0.0300 232. 75 72 3 74 71 3 348701.2740 -0.0476 0.0300 233. 76 68 8 75 67 8 351291.8040 0.0165 0.0300 234. 76 71 5 75 70 5 352539.7780 -0.0070 0.0300 235. 76 72 4 75 71 4 352946.5500 -0.0257 0.0300 236. 76 73 3 75 72 3 353350.9550 -0.0025 0.0300 237. 76 75 1 75 74 1 354155.4280 0.0189 0.0300 238. 76 65 12 75 64 12 349944.0710 0.0779 0.0300 239. 76 44 32 75 43 32 349981.5470 0.0590 0.0300 240. 76 42 34 75 41 34 350022.1180 0.0074 0.0300 241. 76 36 40 75 35 40 350117.6620 0.0310 0.0300 242. 76 30 46 75 29 46 350190.7380 0.0430 0.0300 243. 76 24 52 75 23 52 350252.9550 -0.0059 0.0300 244. 76 15 61 75 14 61 350338.0950 -0.0540 0.0300 245. 76 52 24 75 51 24 349721.4600 0.0383 0.0300 246. 76 53 23 75 52 23 349668.5830 -0.0348 0.0300 247. 76 59 18 75 58 18 349217.6770 -0.0063 0.0300 248. 76 63 14 75 62 14 349089.1930 -0.0057 0.0300 249. 77 62 15 76 61 15 352463.8980 0.0655 0.0300 250. 77 61 16 76 60 16 353077.0320 -0.0452 0.0300 251. 77 62 16 76 61 16 353471.1560 0.0008 0.0300 252. 77 60 17 76 59 17 353517.5980 -0.0222 0.0300 253. 77 61 17 76 60 17 353602.3680 0.0327 0.0300 254. 77 52 25 76 51 25 354337.2860 0.0016 0.0300 255. 77 46 31 76 45 31 354536.1640 0.0314 0.0300 256. 77 40 37 76 39 37 354655.2970 -0.0014 0.0300 257. 77 34 43 76 33 43 354740.1820 0.0248 0.0300 ------------------------------------------------------------------------------------------------------ Sigma = 0.034313 257 Distinct lines in fit Sigma.w = 1.069101 246 Degrees of freedom A /MHz 2338.69267(24) LJK /mHz 0.0 B /MHz 2279.34613(23) LKKJ/mHz 0.0 C /MHz 1648.7519(84) LK /mHz 0.0 DJ /kHz 0.403015(39) l1 /mHz 0.0 DJK /kHz -0.36033(10) l2 /mHz 0.0 DK /kHz 0.09 l3 /mHz 0.0 d1 /kHz -0.0039204(92) l4 /mHz 0.0 d2 /kHz -0.001498(10) PJ /microHz 0.0 HJ / Hz 0.0001239(36) PJJK /microHz 0.0 HJK / Hz -0.000353(11) PJK /microHz 0.0 HKJ / Hz 0.000407(24) PKJ /microHz 0.0 HK / Hz 0.0 PKKJ /microHz 0.0 h1 / Hz 0.0 PK /microHz 0.0 h2 / Hz 0.0 p1 /microHz 0.0 h3 / Hz 0.00001514(72) p2 /microHz 0.0 LJ /mHz 0.0 p3 /microHz 0.0 LJJK/mHz 0.0 p4 /microHz 0.0 p5 /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK d1 d2 HJ A 1.0000 B -0.4284 1.0000 C -0.4995 0.6811 1.0000 DJ 0.5303 0.4546 0.0768 1.0000 DJK -0.0590 0.0849 0.0557 -0.2577 1.0000 d1 -0.7154 0.6005 0.1446 -0.0925 0.0660 1.0000 d2 -0.3425 0.4941 0.9004 0.0549 0.0162 -0.0454 1.0000 HJ 0.4988 0.3851 0.0014 0.9728 -0.3583 -0.0755 -0.0399 1.0000 HJK -0.1095 0.1668 0.2364 -0.1670 0.7223 0.0849 0.2688 -0.3272 HKJ 0.0871 -0.0573 -0.1963 -0.0473 0.3983 -0.0209 -0.2796 0.0121 h3 0.2394 -0.3224 -0.5487 -0.0141 -0.0303 -0.0588 -0.5277 0.0560 HJK HKJ h3 HJK 1.0000 HKJ -0.3096 1.0000 h3 -0.2127 0.2000 1.0000 Mean value of |C.ij|, i.ne.j = 0.2661 Mean value of C.ij, i.ne.j = 0.0427 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 9 <0.05 ********* 13 <0.10 ************* 2 <0.15 ** 3 <0.20 *** 4 <0.25 **** 3 <0.30 *** 4 <0.35 **** 3 <0.40 *** 1 <0.45 * 4 <0.50 **** 3 <0.55 *** 0 <0.60 1 <0.65 * 1 <0.70 * 2 <0.75 ** 0 <0.80 0 <0.85 0 <0.90 1 <0.95 * 1 <1.00 * _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0428 WORST FITTING LINES (line number=(o-c)/error): 72= 2.9 185= 2.8 136= 2.8 238= 2.6 219= -2.6 221= -2.6 174= 2.6 _______________________________________________________________________________