ASFIT version 29.X.2004 _______________________________________________________________________________ Fluorobenzene, 13C4 ground state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5663.9169107163452281384 +- 0.0129313261485277473 B = 2524.4887327658971116762 +- 0.0003632934873103903 C = 1745.9766001730263269565 +- 0.0003378391351269655 DJ = 0.0001332000000000000 DJK = 0.0002144000000000000 DK = 0.0008363000000000000 dJ = 0.0000435600000000000 dK = 0.0003730000000000000 Deviation of fit = 0.099627 Weighted deviation of fit = 1.134184 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! Measurements assigned 0.1 MHz accuracy are from: ! L.Nygaard, I.Bojesen, T.Pedersen, J.R-.Andersen, J.Mol.Struct. 2(1968)209-215 ! and result in ! A=5664.65(22) to compare with A=5663.71357(39) parent ! B=2524.493(8) A=5663.78(24) 13C1 ! C=1745.951(6) A=5663.48(10) 4-D ! ! 1.E 1 0 1 0 0 0 0.0000 -4270.4648 0.0020--excl ! 2. 2 1 2 1 1 1 7762.4195 0.0032 0.0020 3. 2 0 2 1 0 1 8413.2632 -0.0002 0.0020 4. 2 1 1 1 1 0 9319.4368 0.0020 0.0020 ! 5. 3 1 3 2 1 2 11569.4420 0.0010 0.0020 6. 3 0 3 2 0 2 12321.9375 -0.0008 0.0020 7. 3 1 2 2 1 1 13891.6640 -0.0014 0.0020 ! 8.E 3 1 2 2 1 1 13891.8301 0.1647 0.1000--excl / old 9.E 4 1 4 3 1 3 15304.5100 -0.0178 0.1000--excl / old 10.E 4 0 4 3 0 3 15969.6000 -0.0200 0.1000--excl / old ! 11. 4 1 4 3 1 3 15304.5256 -0.0022 0.0020 12. 4 0 4 3 0 3 15969.6209 0.0009 0.0020 13. 4 1 3 3 1 2 18340.2124 -0.0001 0.0020 ! 14. 5 0 5 4 0 4 19441.6500 0.1311 0.1000 15. 5 2 4 4 2 3 21069.3700 0.1413 0.1000 16. 5 1 4 4 1 3 22596.7000 0.1980 0.1000 17. 5 2 3 4 2 2 22970.8900 -0.0191 0.1000 ! 18. 6 1 6 5 1 5 22569.0800 -0.0316 0.1000 19. 6 0 6 5 0 5 22857.1600 0.1142 0.1000 20. 6 2 5 5 2 4 25058.6700 -0.0891 0.1000 21. 6 3 4 5 3 3 26017.9900 0.0542 0.1000 22. 6 3 3 5 3 2 26668.1900 -0.1255 0.1000 23. 6 2 4 5 2 3 27784.3400 -0.1353 0.1000 ! 24. 7 1 7 6 1 6 26125.4900 -0.1008 0.1000 25. 7 0 7 6 0 6 26282.5400 -0.1240 0.1000 ! 26. 8 1 8 7 1 7 29652.5000 -0.1114 0.1000 27. 8 0 8 7 0 7 29732.3600 -0.1576 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.099627 23 Distinct lines in fit Sigma.w = 1.134184 20 Degrees of freedom A /MHz 5663.916(12) LJK /mHz 0.0 B /MHz 2524.48873(36) LKKJ/mHz 0.0 C /MHz 1745.97660(33) LK /mHz 0.0 DJ /kHz 0.1332 lJ /mHz 0.0 DJK /kHz 0.2144 lJK /mHz 0.0 DK /kHz 0.8363 lKJ /mHz 0.0 dJ /kHz 0.04356 lK /mHz 0.0 dK /kHz 0.373 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 A 1.0000 B -0.0867 1.0000 C -0.6990 -0.3930 1.0000 Mean value of |C.ij|, i.ne.j = 0.3929 Mean value of C.ij, i.ne.j = -0.3929 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 1 <0.10 * 0 <0.15 0 <0.20 0 <0.25 0 <0.30 0 <0.35 1 <0.40 * 0 <0.45 0 <0.50 0 <0.55 0 <0.60 0 <0.65 1 <0.70 * 0 <0.75 0 <0.80 0 <0.85 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 12. 4 0 4 3 0 3 15969.6209 0.0009 0.7605 mean of all values = 0.1304 WORST FITTING LINES (line number=(o-c)/error): 16= 2.0 2= 1.6 27= -1.6 15= 1.4 23= -1.4 14= 1.3 22= -1.3 _______________________________________________________________________________