ASFIT version 1.XII.2010 _______________________________________________________________________________ CBrClF2, ground state of the 81.Br 37.Cl species _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 3802.3272218213592168468 +- 0.0011324070304988330 B = 1651.1052624249930431688 +- 0.0025306822005014920 C = 1439.6638373075813888136 +- 0.0005538536068832860 DJ = 0.0001913022007656990 +- 0.0000000797228297408 DJK = 0.0000187519885399424 +- 0.0000007345978214047 DK = 0.0011660983374544105 +- 0.0000015032807164992 d1 = -0.0000387241523066825 +- 0.0000000484946769977 d2 = -0.0000029135247126866 +- 0.0000000111242078745 HJ = 0.0000000000063408378 +- 0.0000000000023299733 HJK = 0.0000000003806085150 +- 0.0000000001032983874 HKJ = -0.0000000008866944375 +- 0.0000000002195794284 HK = 0.0000000025865897601 +- 0.0000000002762289352 h1 = 0.0000000000079268896 h2 = 0.0000000000025988648 h3 = 0.0000000000001837208 Deviation of fit = 0.040830 Weighted deviation of fit = 0.737898 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 9 5 5 8 4 4 48122.4080 0.0799 0.0750 2. 7 7 1 6 6 0 50976.5420 0.0417 0.0750 3. 11 5 7 10 4 6 54229.6680 0.0631 0.0750 4. 11 5 6 10 4 7 54304.0760 0.0691 0.0750 5. 10 6 5 9 5 4 55741.3130 -0.0279 0.0750 6. 10 6 4 9 5 5 55742.1870 0.0277 0.0750 7. 9 7 3 8 6 2 57166.1890 -0.0210 0.0750 8. 12 5 7 11 4 8 57393.2670 -0.0172 0.0750 9. 11 6 6 10 5 5 58824.3090 0.0685 0.0750 10. 11 6 5 10 5 6 58826.7750 0.0783 0.0750 11. 10 7 4 9 6 3 60259.2700 0.0378 0.0750 12. 13 5 8 12 4 9 60496.7410 0.0100 0.0750 13. 9 8 2 8 7 1 61675.6400 -0.0111 0.0750 14. 12 6 7 11 5 6 61899.4850 -0.0016 0.0750 15. 12 6 6 11 5 7 61906.0530 0.0260 0.0750 16. 11 7 5 10 6 4 63350.1060 0.0380 0.0750 17. 14 5 9 13 4 10 63629.2400 -0.0367 0.0750 18. 13 6 7 12 5 8 64979.6060 0.0849 0.0750 19. 9 9 1 8 8 0 66184.0200 0.0997 0.0750 20. 12 7 6 11 6 5 66437.9270 0.1127 0.0750 21. 27 26 2 26 25 1 198468.5880 -0.0043 0.0500 22. 30 24 6 29 23 7 198747.4760 -0.0339 0.0500 23. 30 29 2 29 28 1 221245.9430 0.0426 0.0500 24. 31 29 3 30 28 2 224339.3390 -0.0007 0.0500 25. 32 27 6 31 26 5 218435.4700 -0.0096 0.0500 26. 32 28 4 31 27 5 222934.4900 0.0036 0.0500 27. 33 27 6 32 26 7 221528.1670 -0.0511 0.0500 28. 34 30 4 33 29 5 238115.7460 -0.0038 0.0500 29. 35 26 9 34 25 10 223211.7680 -0.1060 0.0500 30. 36 25 12 35 24 11 221800.5660 0.0470 0.0500 31. 37 24 14 36 23 13 220385.6820 0.0004 0.0500 32. 37 28 10 36 27 9 238395.8000 0.0218 0.0500 33. 38 23 16 37 22 15 218966.1120 0.0167 0.0500 34. 38 19 20 37 18 19 200895.0450 -0.0177 0.0500 35. 39 18 22 38 17 21 199433.1670 -0.0467 0.0500 36. 39 37 3 38 36 2 285033.6650 0.0063 0.0500 37. 40 26 15 39 25 14 238662.4830 0.0356 0.0500 38. 40 22 19 39 21 18 220623.6240 -0.0207 0.0500 39. 41 22 19 40 21 20 223705.9980 -0.0302 0.0500 40. 41 21 20 40 20 21 219184.3760 -0.0029 0.0500 41. 41 17 25 40 16 24 201003.4270 -0.0259 0.0500 42. 41 25 16 40 24 17 237244.1330 0.0226 0.0500 43. 42 21 21 41 20 22 222262.5740 0.0549 0.0500 44. 42 40 3 41 39 2 307775.0110 -0.0084 0.0500 45. 43 20 24 42 19 23 220802.8570 -0.0072 0.0500 46. 43 24 19 42 23 20 238903.6480 0.0047 0.0500 47. 44 15 29 43 14 30 200852.8120 -0.1071 0.0500 48. 44 15 30 43 14 29 200852.8120 -0.0022 0.0500 49. 44 23 21 43 22 22 237468.0020 -0.0159 0.0500 50. 44 42 3 43 41 2 322929.5100 0.0371 0.0500 51. 45 19 27 44 18 26 222381.2410 -0.0146 0.0500 52. 45 33 13 44 32 12 285608.2220 -0.0400 0.0500 53. 46 18 29 45 17 28 220852.2660 0.0036 0.0500 54. 46 22 24 45 21 25 239094.4010 -0.0067 0.0500 55. 47 17 31 46 16 30 219267.3370 -0.0423 0.0500 56. 47 18 30 46 17 29 223897.0210 0.0341 0.0500 57. 47 21 26 46 20 27 237623.2600 -0.0118 0.0500 58. 47 40 7 46 39 8 323229.0980 0.0234 0.0500 59. 48 17 32 47 16 31 222293.1750 0.0411 0.0500 60. 48 39 10 47 38 9 321830.9020 0.0031 0.0500 61. 49 20 30 48 19 29 239181.7960 0.0010 0.0500 62. 49 34 15 48 33 16 302459.0330 0.1153 0.0500 63. 49 40 9 48 39 10 329408.5850 -0.0765 0.0500 64. 50 38 12 49 37 13 323519.7420 -0.0066 0.0500 65. 52 18 35 51 17 34 239045.6620 -0.0012 0.0500 66. 52 32 21 51 31 20 302721.1690 0.0554 0.0500 67. 52 28 24 51 27 25 284692.7440 0.0021 0.0500 68. 52 38 15 51 37 14 329696.2860 -0.0444 0.0500 69. 55 31 24 54 30 25 307465.6600 -0.0280 0.0500 70. 57 30 28 56 29 27 309113.5530 0.0253 0.0500 71. 58 29 30 57 28 29 307671.6710 0.0391 0.0500 72. 58 24 35 57 23 34 284966.7140 -0.0095 0.0500 73. 58 34 24 57 33 25 330224.2770 0.0277 0.0500 74. 60 31 30 59 30 29 322857.5730 -0.0764 0.0500 75. 61 30 32 60 29 31 321412.6100 -0.0356 0.0500 76. 61 27 34 60 26 35 307813.2780 0.0262 0.0500 77. 63 29 35 62 28 34 323022.5430 0.0139 0.0500 78. 66 24 43 65 23 42 309303.2410 -0.0280 0.0500 79. 66 7 59 65 8 58 200619.3660 -0.0100 0.0500 80. 67 6 62 66 5 61 200563.5210 -0.0237 0.0500 81. 67 23 45 66 22 44 307666.4030 0.0152 0.0500 82. 67 22 46 66 21 45 302960.8300 0.0198 0.0500 83. 67 26 41 66 25 42 321563.6390 0.0254 0.0500 84. 68 4 65 67 3 64 200581.8170 0.0009 0.0500 85. 69 2 68 68 1 67 200629.0100 -0.0004 0.0500 86. 72 9 64 71 8 63 219296.9430 -0.0661 0.0500 87. 72 8 64 71 9 63 219295.6840 0.0736 0.0500 88. 73 7 67 72 6 66 219219.7110 0.0019 0.0500 89. 73 8 66 72 7 65 220675.5440 -0.0036 0.0500 90. 73 7 66 72 8 65 220675.5440 0.0549 0.0500 91. 74 7 67 73 8 66 223541.0640 -0.0011 0.0500 92. 74 6 68 73 7 67 222087.5230 -0.0081 0.0500 93. 74 6 69 73 5 68 220650.9840 0.0079 0.0500 94. 74 5 70 73 4 69 219226.0090 0.0090 0.0500 95. 75 4 71 74 5 70 222095.9210 0.0042 0.0500 96. 75 3 73 74 2 72 219267.4800 0.0021 0.0500 97. 75 4 72 74 3 71 220679.2670 -0.0024 0.0500 98. 75 5 70 74 6 69 223520.0380 -0.0083 0.0500 99. 76 4 73 75 3 72 223549.5480 0.0309 0.0500 100. 76 1 76 75 0 75 219322.1150 -0.0311 0.0500 101. 76 3 74 75 2 73 222138.0910 0.0136 0.0500 102. 76 2 75 75 1 74 220729.4380 0.0049 0.0500 103. 77 2 76 76 1 75 223600.0660 0.0050 0.0500 104. 77 1 77 76 0 76 222192.9800 0.0075 0.0500 105. 79 8 71 78 9 70 239332.3100 0.0123 0.0500 106. 79 7 72 78 8 71 237869.0090 0.0062 0.0500 107. 80 5 75 79 6 74 237862.7740 -0.0117 0.0500 108. 80 6 74 79 7 73 239292.1640 0.0092 0.0500 109. 81 4 78 80 3 77 237897.4620 0.0061 0.0500 110. 82 1 81 81 2 80 237949.7630 -0.0180 0.0500 111. 95 8 87 94 9 86 285134.7420 0.0014 0.0500 112. 96 6 90 95 7 89 285139.7020 -0.0095 0.0500 113. 97 5 93 96 4 92 285176.8750 -0.0230 0.0500 114. 98 2 96 97 3 95 285230.0440 -0.0486 0.0500 115. 99 1 99 98 0 98 285289.7640 0.0140 0.0500 116. 102 10 92 101 11 91 308050.0430 0.0494 0.0500 117. 103 5 99 102 4 98 302358.7790 -0.0145 0.0500 118. 103 9 95 102 8 94 308022.1160 0.0258 0.0500 119. 104 7 98 103 6 97 308040.3340 -0.0130 0.0500 120. 105 0 105 104 1 104 302475.2100 -0.0202 0.0500 121. 106 3 104 105 2 103 308139.8760 -0.0496 0.0500 122. 107 1 107 106 0 106 308201.3100 -0.0175 0.0500 123. 109 6 104 108 5 103 320935.1670 0.0314 0.0500 124. 109 11 98 108 12 97 329498.9600 -0.0670 0.0500 125. 110 4 107 109 3 106 320988.2980 0.0379 0.0500 126. 111 8 104 110 7 103 329475.5650 -0.0062 0.0500 127. 111 2 110 110 1 109 321049.1250 0.0943 0.0500 128. 112 6 107 111 5 106 329515.1620 0.0110 0.0500 129. 113 3 110 112 4 109 329569.5980 -0.0375 0.0500 130. 114 1 113 113 2 112 329631.2130 -0.0015 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.040830 130 Distinct lines in fit Sigma.w = 0.737898 118 Degrees of freedom A /MHz 3802.3272(11) LJK /mHz 0.0 B /MHz 1651.1052(25) LKKJ/mHz 0.0 C /MHz 1439.66383(55) LK /mHz 0.0 DJ /kHz 0.191302(79) l1 /mHz 0.0 DJK /kHz 0.01875(73) l2 /mHz 0.0 DK /kHz 1.1660(15) l3 /mHz 0.0 d1 /kHz -0.038724(48) l4 /mHz 0.0 d2 /kHz -0.002913(11) PJ /microHz 0.0 HJ / Hz 0.0000063(23) PJJK /microHz 0.0 HJK / Hz 0.00038(10) PJK /microHz 0.0 HKJ / Hz -0.00088(21) PKJ /microHz 0.0 HK / Hz 0.00258(27) PKKJ /microHz 0.0 h1 / Hz 0.0000079268896000 PK /microHz 0.0 h2 / Hz 0.0000025988648000 p1 /microHz 0.0 h3 / Hz 0.0000001837208000 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 DK d1 d2 A 1.0000 B -0.6457 1.0000 C 0.1436 -0.4790 1.0000 DJ -0.4899 0.5371 0.2668 1.0000 DJK -0.1829 0.7858 -0.4232 0.1757 1.0000 DK 0.8054 -0.8856 0.3096 -0.4613 -0.7039 1.0000 d1 0.4491 -0.7104 0.4362 -0.7239 -0.3376 0.5055 1.0000 d2 -0.0616 0.1863 0.0331 -0.3451 0.5302 -0.3461 0.5037 1.0000 HJ 0.0628 -0.4628 0.9473 0.2194 -0.4831 0.3017 0.4789 0.0240 HJK -0.4219 0.8725 -0.3372 0.5910 0.8216 -0.7809 -0.7019 0.2093 HKJ 0.6827 -0.4551 0.1089 -0.5737 -0.0128 0.5162 0.5835 0.1515 HK 0.5846 -0.6356 0.1972 -0.1994 -0.6395 0.8242 0.1967 -0.3877 HJ HJK HKJ HK HJ 1.0000 HJK -0.4459 1.0000 HKJ 0.1506 -0.5072 1.0000 HK 0.1529 -0.4720 0.0150 1.0000 Mean value of |C.ij|, i.ne.j = 0.4345 Mean value of C.ij, i.ne.j = 0.0007 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 4 <0.05 **** 2 <0.10 ** 2 <0.15 ** 9 <0.20 ********* 2 <0.25 ** 1 <0.30 * 6 <0.35 ****** 1 <0.40 * 5 <0.45 ***** 8 <0.50 ******** 6 <0.55 ****** 4 <0.60 **** 3 <0.65 *** 1 <0.70 * 4 <0.75 **** 2 <0.80 ** 3 <0.85 *** 2 <0.90 ** 1 <0.95 * 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0923 WORST FITTING LINES (line number=(o-c)/error): 62= 2.3 47= -2.1 29= -2.1 127= 1.9 63= -1.5 74= -1.5 20= 1.5 _______________________________________________________________________________