ASFIT version 1.XII.2010 _______________________________________________________________________________ 2,2 Dichloropropane 13C in the methyl group _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3578.4399776192381068540 +- 0.0009421774930799002 B = 2439.9161172354683912999 +- 0.0049495375612080041 C = 2143.1113528802688961150 +- 0.0004152935833991380 DJ = 0.0004064590978057244 +- 0.0000010364975731275 DJK = -0.0001764169095505101 +- 0.0000036369079249641 DK = 0.0007689984846871416 +- 0.0000028511636406449 dJ = 0.0000808324054693246 +- 0.0000005231802049823 dK = 0.0001407615924523546 +- 0.0000047788895727420 HJ = 0.0000000000826377936 HJK = 0.0000000002204579216 HKJ = -0.0000000013757822214 HK = 0.0000000018819268890 hJ = 0.0000000000258037413 Deviation of fit = 0.061191 Weighted deviation of fit = 1.223824 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! Starting ! ! 0 3578.229496 A Reduction-A, Representation-I.r ! 0 2439.88689 B ! 0 2143.05013 C ! 0 0.000405389 DJ ! 0 -0.000175582 DJK ! 0 0.000768835 DK ! 0 0.000080259 dJ ! 0 0.000138962 dK ! ! 1. 27 1 27 26 0 26 116361.0624 0.0554 0.0500 2. 28 1 28 27 0 27 120644.9699 0.0240 0.0500 3. 32 1 32 31 0 31 137778.9506 -0.0448 0.0500 4. 39 1 39 38 0 38 167756.1366 0.0469 0.0500 5. 45 1 45 44 0 44 193441.7892 -0.0515 0.0500 6. 46 1 46 45 0 45 197721.8622 -0.0419 0.0500 7. 49 1 49 48 0 48 210560.4300 -0.0122 0.0500 8. 66 1 66 65 0 65 283258.3115 -0.0730 0.0500 9. 69 1 69 68 0 68 296076.6593 0.0598 0.0500 ! 10. 28 2 27 27 1 26 121950.5455 -0.0423 0.0500 11. 36 2 35 35 1 34 156214.0524 0.0128 0.0500 12. 39 2 38 38 1 37 169059.6077 0.0546 0.0500 13. 40 2 39 39 1 38 173340.9108 -0.0290 0.0500 14. 44 2 43 43 1 42 190464.0621 -0.0003 0.0500 15. 45 2 44 44 1 43 194744.2085 0.0022 0.0500 16. 46 2 45 45 1 44 199024.1129 0.0299 0.0500 17. 50 2 49 49 1 48 216140.8572 0.0572 0.0500 ! 18. 31 3 29 30 2 28 136109.2261 -0.0305 0.0500 19. 33 3 31 32 2 30 144674.2630 0.0326 0.0500 20. 38 3 36 37 2 35 166083.7087 0.0178 0.0500 21. 44 3 42 43 2 41 191768.0467 -0.0198 0.0500 22. 45 3 43 44 2 42 196047.9700 0.0262 0.0500 23. 49 3 47 48 2 46 213164.8076 0.0468 0.0500 24. 70 3 68 69 2 67 302942.8568 -0.0406 0.0500 ! 25. 38 4 35 37 3 34 167393.7818 0.0052 0.0500 26. 39 4 36 38 3 35 171674.4538 -0.0143 0.0500 27. 43 4 40 42 3 39 188795.2052 -0.1197 0.0500 28. 45 4 42 44 3 41 197354.4548 0.0093 0.0500 29. 48 4 45 47 3 44 210191.2682 -0.0013 0.0500 30. 49 4 46 48 3 45 214469.6906 0.0097 0.0500 31. 70 4 67 69 3 66 304241.1594 0.0478 0.0500 32. 71 4 68 70 3 67 308511.7998 -0.0053 0.0500 ! 33.B 39 4 35 38 5 34 172991.0389 B 0.0280 0.0500 8.1E-05 172991.0103 34.B 39 5 35 38 4 34 172991.0389 B 0.0280 0.0500 8.1E-05 172991.0115 35.B 35 5 31 34 4 30 155872.7575 B -0.0379 0.0500 6.3E-05 155872.8098 36.B 35 4 31 34 5 30 155872.7575 B -0.0379 0.0500 6.3E-05 155872.7810 37.B 33 5 29 32 4 28 147314.0733 B 0.0894 0.0500 5.4E-05 147314.0533 38.B 33 4 29 32 5 28 147314.0733 B 0.0894 0.0500 5.4E-05 147313.9144 39.B 32 5 28 31 4 27 143034.8523 B -0.0019 0.0500 5.0E-05 143035.0049 40.B 32 4 28 31 5 27 143034.8523 B -0.0019 0.0500 5.0E-05 143034.7035 41. 49 5 45 48 4 44 215778.2733 -0.0262 0.0500 42. 45 5 41 44 4 40 198665.5129 -0.1199 0.0500 43. 48 5 44 47 4 43 211500.4509 -0.0292 0.0500 44. 53 5 49 52 4 48 232887.0147 0.0538 0.0500 45. 70 5 66 69 4 65 305540.7283 0.0080 0.0500 ! 46. 30 5 25 29 6 24 135830.6132 -0.0050 0.0500 47. 30 6 25 29 5 24 135853.1993 -0.0045 0.0500 48. 33 5 28 32 6 27 148659.4383 0.0281 0.0500 ! 49. 43 6 38 42 5 37 191429.2902 0.0187 0.0500 50. 45 6 40 44 5 39 199984.2886 0.0771 0.0500 ! 51.B 47 8 39 46 9 38 212568.1680 B 0.1087 0.0500 8.7E-05 212567.8595 52.B 47 9 39 46 8 38 212568.1680 B 0.1087 0.0500 8.7E-05 212568.2591 53.B 48 8 40 47 9 39 216835.9930 B -0.0779 0.0500 9.1E-05 216835.9737 54.B 48 9 40 47 8 39 216835.9930 B -0.0779 0.0500 9.1E-05 216836.1682 ! 55.B 42 6 36 41 7 35 188488.8760 B 0.0519 0.0500 8.1E-05 188488.7951 56.B 42 7 36 41 6 35 188488.8760 B 0.0519 0.0500 8.1E-05 188488.8531 57.B 43 6 37 42 7 36 192763.6977 B -0.0273 0.0500 8.6E-05 192763.7114 58.B 43 7 37 42 6 36 192763.6977 B -0.0273 0.0500 8.6E-05 192763.7385 59.B 47 6 41 46 7 40 209864.7974 B -0.0187 0.0500 1.0E-04 209864.8155 60.B 47 7 41 46 6 40 209864.7974 B -0.0187 0.0500 1.0E-04 209864.8167 61.B 48 6 42 47 7 41 214140.0878 B -0.0976 0.0500 1.1E-04 214140.1851 62.B 48 7 42 47 6 41 214140.0878 B -0.0976 0.0500 1.1E-04 214140.1857 ! 63. 27 27 1 26 26 0 191881.6722 0.0444 0.0500 64. 28 28 1 27 27 0 199029.7453 0.0767 0.0500 65. 30 30 1 29 29 0 213323.7070 -0.0348 0.0500 66. 44 44 1 43 43 0 313292.2478 -0.0038 0.0500 ! 67. 41 40 2 40 39 1 289341.0578 -0.1463 0.0500 68. 42 41 2 41 40 1 296478.5933 0.1309 0.0500 69. 43 42 2 42 41 1 303614.7091 -0.0345 0.0500 70. 44 43 2 43 42 1 310750.0331 0.0089 0.0500 71. 47 46 2 46 45 1 332149.5435 -0.0843 0.0500 ! 72. 28 26 3 27 25 2 193926.9457 -0.0964 0.0500 73. 44 42 3 43 41 2 308207.1696 0.1409 0.0500 74. 45 43 3 44 42 2 315342.0224 0.0729 0.0500 ! 75. 43 40 4 42 39 3 298526.6476 -0.0236 0.0500 76. 44 41 4 43 40 3 305663.1824 -0.0569 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.061191 66 Distinct lines in fit Sigma.w = 1.223824 58 Degrees of freedom A /MHz 3578.43997(94) LJK /mHz 0.0 B /MHz 2439.9161(49) LKKJ/mHz 0.0 C /MHz 2143.11135(41) LK /mHz 0.0 DJ /kHz 0.4064(10) lJ /mHz 0.0 DJK /kHz -0.1764(36) lJK /mHz 0.0 DK /kHz 0.7689(28) lKJ /mHz 0.0 dJ /kHz 0.08083(52) lK /mHz 0.0 dK /kHz 0.1407(47) PJ /microHz 0.0 HJ / Hz 0.0000826377936 PJJK /microHz 0.0 HJK / Hz 0.0002204579216 PJK /microHz 0.0 HKJ / Hz -0.0013757822214 PKJ /microHz 0.0 HK / Hz 0.0018819268890 PKKJ /microHz 0.0 hJ / Hz 0.0000258037413 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 -0.1434 1.0000 C 0.0800 -0.7918 1.0000 DJ -0.0818 0.6884 -0.4538 1.0000 DJK 0.1045 -0.4495 0.2836 -0.8729 1.0000 DK -0.0117 0.3099 -0.1892 0.7476 -0.9730 1.0000 dJ -0.0852 0.7223 -0.4990 0.9982 -0.8628 0.7350 1.0000 dK -0.0403 0.5061 -0.3474 0.9445 -0.7848 0.6510 0.9315 1.0000 Mean value of |C.ij|, i.ne.j = 0.5103 Mean value of C.ij, i.ne.j = 0.0399 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 2 <0.05 ** 3 <0.10 *** 2 <0.15 ** 1 <0.20 * 0 <0.25 1 <0.30 * 2 <0.35 ** 0 <0.40 1 <0.45 * 2 <0.50 ** 1 <0.55 * 0 <0.60 0 <0.65 2 <0.70 ** 3 <0.75 *** 2 <0.80 ** 0 <0.85 2 <0.90 ** 2 <0.95 ** 2 <1.00 ** _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.1224 WORST FITTING LINES (line number=(o-c)/error): 67= -2.9 73= 2.8 68= 2.6 42= -2.4 27= -2.4 51= 2.2 61= -2.0 _______________________________________________________________________________