ASFIT version 3a.XII.2004 _______________________________________________________________________________ CHLOROBENZENE Kisiel, JMS 144,381(1990) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5672.2918885866929485928 +- 0.0118743805222844920 B = 1576.7870884872061196802 +- 0.0003503880293327440 C = 1233.6748363762440021674 +- 0.0002476916207735170 DJ = 0.0000603047552830548 +- 0.0000000168233796038 DJK = 0.0002819259439372149 +- 0.0000000981957310160 DK = 0.0009079550423110230 +- 0.0000274311453428218 dJ = 0.0000144771008362647 +- 0.0000000094791510535 dK = 0.0003074381232093283 +- 0.0000006084755028920 Deviation of fit = 0.061371 Weighted deviation of fit = 0.623638 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 3 0 3 2 0 2 8349.1900 -0.0168 0.0500 2. 3 2 1 2 2 0 8513.5800 0.0351 0.0500 3. 4 1 4 3 1 3 10516.5500 0.0305 0.0500 4. 4 2 2 3 2 1 11428.0000 -0.0076 0.0500 5. 4 1 3 3 1 2 11884.2600 -0.0289 0.0500 6. 5 1 5 4 1 4 13111.8800 -0.0268 0.0500 7. 5 2 4 4 2 3 14006.3800 0.0208 0.0500 8. 5 2 3 4 2 2 14398.5900 -0.0202 0.0500 9. 5 1 4 4 1 3 14811.1500 -0.0428 0.0500 10. 8 0 8 7 0 7 21154.9500 0.0172 0.0500 11. 10 3 8 9 3 7 28313.4100 0.0070 0.0500 12. 10 3 7 9 3 6 28846.8900 -0.0093 0.0500 ! 13. 54 8 46 53 8 45 156641.6000 0.0647 0.1000 14.E 55 17 39 54 17 38 156759.1800 -0.1846 0.1000--excl 15. 55 18 37 54 18 36 156526.3200 -0.1335 0.1000 16. 56 13 43 55 13 42 161568.1600 0.0554 0.1000 17. 57 21 36 56 21 35 161802.5000 -0.0530 0.1000 18. 57 22 35 56 22 34 161667.5800 -0.0082 0.1000 19. 57 23 34 56 23 33 161550.4200 0.0906 0.1000 20. 60 3 57 59 3 56 156677.2000 0.0280 0.1000 21. 60 12 48 59 12 47 176442.6400 -0.0712 0.1000 22. 61 2 59 60 2 58 156656.4400 -0.0204 0.1000 23. 61 4 57 60 4 56 161646.5400 0.0734 0.1000 24. 62 1 61 61 1 60 156647.9400 -0.0887 0.1000 25. 62 3 59 61 3 58 161606.3400 -0.0324 0.1000 26. 62 20 42 61 20 41 176494.1600 -0.0228 0.1000 27. 63 0 63 62 0 62 156645.3200 0.0538 0.1000 28. 63 2 61 62 2 60 161587.3000 0.0167 0.1000 29. 64 1 63 63 1 62 161579.4400 0.0035 0.1000 30. 64 11 53 63 11 52 191333.7500 0.0292 0.1000 31. 65 0 65 64 0 64 161576.8400 0.0186 0.1000 32. 66 5 61 65 5 60 176483.9000 -0.0062 0.1000 33. 66 14 53 65 14 52 191325.7400 -0.0025 0.1000 34. 67 4 63 66 4 62 176425.2900 -0.0521 0.1000 35. 67 11 57 66 11 56 192257.0300 -0.0527 0.1000 36. 67 20 47 66 20 46 191121.2600 0.0915 0.1000 37. 68 3 65 67 3 64 176394.2000 0.0167 0.1000 38. 68 12 56 67 12 55 203699.0500 -0.0215 0.1000 39. 68 13 55 67 13 54 201758.3500 0.1311 0.1000 40. 68 22 46 67 22 45 193542.9800 0.0211 0.1000 41. 68 24 44 67 24 43 193160.2700 -0.1592 0.1000 42. 68 28 40 67 28 39 192634.9400 0.0041 0.1000 43. 68 32 36 67 32 35 192294.8100 0.0013 0.1000 44. 69 2 67 68 2 66 176378.9400 -0.0208 0.1000 45. 69 11 58 68 11 57 202911.6300 0.0293 0.1000 46. 69 13 56 68 13 55 205356.7500 0.0612 0.1000 47. 69 14 55 68 14 54 201992.2500 -0.1251 0.1000 48. 70 1 69 69 1 68 176372.4800 -0.0578 0.1000 49. 70 12 59 69 12 58 202129.8000 0.0444 0.1000 50. 70 14 57 69 14 56 203545.8500 0.0098 0.1000 51. 70 14 56 69 14 55 205487.7500 0.1589 0.1000 52. 70 15 56 69 15 55 202831.8300 0.1546 0.1000 53.E 70 15 55 69 15 54 203217.4500 0.1889 0.1000--excl 54. 70 16 55 69 16 54 202006.2000 0.0335 0.1000 55. 70 16 54 69 16 53 202061.4500 0.0439 0.1000 56. 70 17 54 69 17 53 201312.3500 0.0901 0.1000 57. 70 17 53 69 17 52 201318.6300 0.0247 0.1000 58. 71 0 71 70 0 70 176370.3000 0.0120 0.1000 59. 71 6 65 70 6 64 191331.8800 -0.0133 0.1000 60.E 71 10 61 70 10 60 202639.5300 0.1872 0.1000--excl 61. 71 11 61 70 11 60 202147.7500 0.0688 0.1000 62. 71 12 59 70 12 58 211736.5500 -0.0608 0.1000 63. 71 16 56 70 16 55 205071.0800 0.0469 0.1000 64. 71 19 53 70 19 52 203284.6500 0.0192 0.1000 65. 71 19 52 70 19 51 203284.6500 -0.0641 0.1000 66. 71 20 51 70 20 50 202898.6000 0.0492 0.1000 67. 71 23 48 70 23 47 202065.9000 0.1031 0.1000 68. 71 30 41 70 30 40 201047.1000 -0.0699 0.1000 69. 72 9 63 71 9 62 201815.0000 0.0765 0.1000 70. 72 10 63 71 10 62 201766.4500 0.0744 0.1000 71. 72 12 60 71 12 59 214082.7000 -0.0010 0.1000 72. 72 14 58 71 14 57 212670.4300 0.0199 0.1000 73. 72 15 57 71 15 56 209745.2300 -0.1105 0.1000 74. 72 22 50 71 22 49 205227.7800 -0.0629 0.1000 75. 72 24 48 71 24 47 204767.0800 -0.1444 0.1000 76. 72 31 41 71 31 40 203821.5000 0.1593 0.1000 77. 72 33 39 71 33 38 203655.6300 0.0387 0.1000 78. 72 34 38 71 34 37 203583.1800 0.0035 0.1000 79. 72 35 37 71 35 36 203516.6500 0.0110 0.1000 80. 72 41 31 71 41 30 203209.0500 0.1697 0.1000 81. 73 12 62 72 12 61 209746.1500 -0.0524 0.1000 82. 73 13 61 72 13 60 211777.5800 0.0020 0.1000 83. 73 14 60 72 14 59 212503.3000 -0.0591 0.1000 84. 73 15 58 72 15 57 213093.4500 0.0476 0.1000 85. 73 17 57 72 17 56 210419.8500 -0.0796 0.1000 86. 73 17 56 72 17 55 210442.5000 -0.0658 0.1000 87. 73 18 56 72 18 55 209766.6500 0.0273 0.1000 88. 73 18 55 72 18 54 209768.9800 -0.0888 0.1000 89. 74 3 71 73 3 70 191181.6000 0.0241 0.1000 90. 74 13 62 73 13 61 214447.7500 0.0409 0.1000 91. 74 16 59 73 16 58 214314.2800 0.0226 0.1000 92. 74 17 58 73 17 57 213474.0000 0.0074 0.1000 93. 74 17 57 73 17 56 213507.9300 -0.0071 0.1000 94. 74 18 57 73 18 56 212784.1500 0.0758 0.1000 95. 74 18 56 73 18 55 212787.8800 -0.0116 0.1000 96. 74 20 54 73 20 53 211781.6000 -0.0895 0.1000 97. 74 24 50 73 24 49 210587.5500 0.0245 0.1000 98. 74 25 49 73 25 48 210383.2500 -0.0141 0.1000 99. 74 26 48 73 26 47 210203.4800 -0.0525 0.1000 100. 74 27 47 73 27 46 210044.2800 -0.0260 0.1000 101. 74 28 46 73 28 45 209902.4300 0.0392 0.1000 102. 74 29 45 73 29 44 209775.1300 -0.0864 0.1000 103. 75 10 65 74 10 64 212017.2300 -0.0405 0.1000 104. 75 11 65 74 11 64 211880.3300 -0.0835 0.1000 105. 75 21 54 74 21 53 214360.6500 0.0409 0.1000 106. 75 22 53 74 22 52 214029.5800 -0.0330 0.1000 107. 75 24 51 74 24 50 213502.1800 0.0524 0.1000 108. 75 26 49 74 26 48 213101.1300 -0.0580 0.1000 109. 75 28 47 74 28 46 212787.1300 0.0267 0.1000 110. 75 29 46 74 29 45 212654.5000 -0.0465 0.1000 111. 75 30 45 74 30 44 212535.2000 -0.0121 0.1000 112. 75 36 39 74 36 38 212013.9000 -0.0183 0.1000 113. 75 38 37 74 38 36 211890.7500 -0.0525 0.1000 114. 75 40 35 74 40 34 211784.4500 -0.0569 0.1000 115. 75 44 31 74 44 30 211610.0000 -0.0676 0.1000 116. 75 46 29 74 46 28 211537.4250 -0.0129 0.1000 117. 76 1 75 75 1 74 191163.8300 0.0326 0.1000 118. 76 10 66 75 10 65 214404.2300 0.0340 0.1000 119. 76 11 66 75 11 65 214306.5500 -0.0507 0.1000 120. 77 4 73 76 4 72 201061.0500 0.0619 0.1000 121. 77 5 72 76 5 71 203562.6000 0.0333 0.1000 122. 77 10 68 76 10 67 213942.5300 -0.0022 0.1000 123. 78 4 74 77 4 73 203524.6500 0.0357 0.1000 124. 79 2 77 78 2 76 201028.2000 -0.1128 0.1000 125. 79 6 73 78 6 72 211007.5800 0.0502 0.1000 126. 80 1 79 79 1 78 201023.6000 0.0810 0.1000 127. 80 5 75 79 5 74 210949.6000 -0.0338 0.1000 128. 80 6 74 79 6 73 213467.8800 -0.0117 0.1000 129. 81 0 81 80 0 80 201021.7000 0.0001 0.1000 130. 81 4 77 80 4 76 210915.4000 -0.0240 0.1000 131. 82 3 79 81 3 78 210896.3500 0.0261 0.1000 132.E 82 4 78 81 4 77 213378.8000 -0.1919 0.1000--excl 133. 82 15 67 81 15 66 245318.5800 -0.0956 0.1000 134. 83 2 81 82 2 80 210886.6500 0.0540 0.1000 135. 83 3 80 82 3 79 213360.4500 -0.0250 0.1000 136. 83 16 67 82 16 66 245349.7200 0.0446 0.1000 137. 84 1 83 83 1 82 210882.2800 -0.0031 0.1000 138. 84 2 82 83 2 81 213350.9500 -0.0723 0.1000 139. 84 17 67 83 17 66 245530.3200 -0.0104 0.1000 140. 85 0 85 84 0 84 210880.6300 0.0359 0.1000 141. 85 1 84 84 1 83 213346.8000 -0.0183 0.1000 142. 85 13 72 84 13 71 246107.7000 -0.0115 0.1000 143. 85 15 71 84 15 70 246951.1500 -0.0785 0.1000 144. 85 16 70 84 16 69 247868.1300 -0.0058 0.1000 145. 85 18 68 84 18 67 246551.4000 0.0105 0.1000 146. 85 18 67 84 18 66 246834.9600 -0.0995 0.1000 147. 85 19 67 84 19 66 245601.0300 -0.0554 0.1000 148. 85 19 66 84 19 65 245642.4600 -0.0306 0.1000 149. 86 0 86 85 0 85 213345.1300 -0.0290 0.1000 150. 86 20 67 85 20 66 247858.2000 0.0094 0.1000 151. 86 23 63 85 23 62 246174.2400 -0.0104 0.1000 152. 86 24 62 85 24 61 245781.9900 -0.0682 0.1000 153. 86 25 61 85 25 60 245444.1600 0.0560 0.1000 154. 86 26 60 85 26 59 245149.7400 -0.0385 0.1000 155. 87 12 75 86 12 74 246841.6800 0.0618 0.1000 156. 87 13 75 86 13 74 246709.9200 0.0104 0.1000 157. 87 32 55 86 32 54 246847.5000 0.0596 0.1000 158. 87 33 54 86 33 53 246707.0100 -0.0584 0.1000 159. 87 38 49 86 38 48 246163.1700 -0.0591 0.1000 160. 87 41 46 86 41 45 245925.6900 0.0291 0.1000 161. 87 42 45 86 42 44 245856.7800 -0.1481 0.1000 162. 88 11 77 87 11 76 246264.9900 0.1220 0.1000 163. 90 20 70 89 20 69 260169.6200 0.0854 0.1000 164. 90 20 71 89 20 70 260132.2100 -0.0405 0.1000 165. 91 8 83 90 8 82 245606.3700 -0.0454 0.1000 166. 91 24 67 90 24 66 260608.8200 0.0212 0.1000 167. 91 25 66 90 25 65 260194.9700 0.0246 0.1000 168. 92 32 60 91 32 59 261303.4500 0.0626 0.1000 169. 92 37 55 91 37 54 260600.1800 0.0428 0.1000 170. 92 40 52 91 40 51 260298.2500 0.0786 0.1000 171. 92 42 50 91 42 49 260130.6200 0.1076 0.1000 172. 93 12 81 92 12 80 261225.4500 -0.0014 0.1000 173. 93 13 81 92 13 80 261208.8700 -0.0098 0.1000 174. 94 5 89 93 5 88 245424.4200 -0.1336 0.1000 175. 95 4 91 94 4 90 245402.1900 -0.0654 0.1000 176. 96 3 93 95 3 92 245389.5000 0.0450 0.1000 177. 96 9 87 95 9 86 260456.4600 0.0341 0.1000 178. 97 2 95 96 2 94 245382.8400 0.0828 0.1000 179. 97 8 89 96 8 88 260349.0200 -0.0376 0.1000 180. 98 1 97 97 1 96 245379.6600 -0.0048 0.1000 181. 99 0 99 98 0 98 245378.3400 0.0253 0.1000 182. 100 0 100 99 0 99 247841.9100 0.0089 0.1000 183. 101 4 97 100 4 96 260179.4000 -0.0202 0.1000 184. 102 3 99 101 3 98 260168.4800 0.0390 0.1000 185. 103 2 101 102 2 100 260162.7000 0.0540 0.1000 186. 104 1 103 103 1 102 260159.9000 -0.0279 0.1000 187. 105 0 105 104 0 104 260158.6300 -0.0547 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.061371 183 Distinct lines in fit Sigma.w = 0.623638 175 Degrees of freedom A /MHz 5672.291(11) LJK /mHz 0.0 B /MHz 1576.78708(35) LKKJ/mHz 0.0 C /MHz 1233.67483(24) LK /mHz 0.0 DJ /kHz 0.060304(16) lJ /mHz 0.0 DJK /kHz 0.281925(98) lJK /mHz 0.0 DK /kHz 0.907(27) lKJ /mHz 0.0 dJ /kHz 0.0144771(94) lK /mHz 0.0 dK /kHz 0.30743(60) 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 0.5701 1.0000 C -0.6175 -0.6062 1.0000 DJ -0.3752 0.4175 0.1657 1.0000 DJK 0.3995 -0.0130 -0.0232 -0.5976 1.0000 DK 0.8482 0.3624 -0.4151 -0.2593 0.2153 1.0000 dJ 0.0448 0.7728 -0.5427 0.6688 -0.4151 -0.0907 1.0000 dK 0.0031 0.1940 -0.1640 0.5344 -0.4716 0.3775 0.3334 1.0000 Mean value of |C.ij|, i.ne.j = 0.3749 Mean value of C.ij, i.ne.j = 0.0470 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 4 <0.05 **** 1 <0.10 * 0 <0.15 3 <0.20 *** 1 <0.25 * 1 <0.30 * 1 <0.35 * 4 <0.40 **** 3 <0.45 *** 1 <0.50 * 2 <0.55 ** 2 <0.60 ** 2 <0.65 ** 1 <0.70 * 0 <0.75 1 <0.80 * 1 <0.85 * 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0437 WORST FITTING LINES (line number=(o-c)/error): 80= 1.7 76= 1.6 41= -1.6 51= 1.6 52= 1.5 161= -1.5 75= -1.4 _______________________________________________________________________________