ASFIT version 3.XII.2004 _______________________________________________________________________________ Anisole 13C5 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 4978.7261366019465640420 +- 0.0027217953486355483 B = 1553.6611710071304059966 +- 0.0005476802014298201 C = 1193.6736567751147504168 +- 0.0002471911422089456 DJ = 0.0000603744032948514 DJK = 0.0000410451188435839 DK = 0.0007833546109861559 dJ = 0.0000159436930901360 dK = 0.0001792329445597327 Deviation of fit = 0.001541 Weighted deviation of fit = 0.770408 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! 1. 4 0 4 3 0 3 10728.8312 0.0013 0.0020 2. 3 1 3 2 0 2 10777.7742 -0.0001 0.0020 3. 5 0 5 4 1 4 11105.8849 0.0013 0.0020 4. 4 1 4 3 0 3 12861.5481 -0.0004 0.0020 5. 6 0 6 5 1 5 14047.1295 -0.0019 0.0020 6. 5 1 5 4 0 4 14864.1549 0.0003 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001541 6 Distinct lines in fit Sigma.w = 0.770408 3 Degrees of freedom A /MHz 4978.7261(27) LJK /mHz 0.0 B /MHz 1553.66117(54) LKKJ/mHz 0.0 C /MHz 1193.67365(24) LK /mHz 0.0 DJ /kHz 0.0603744032948515 lJ /mHz 0.0 DJK /kHz 0.0410451188435839 lJK /mHz 0.0 DK /kHz 0.7833546109861566 lKJ /mHz 0.0 dJ /kHz 0.0159436930901360 lK /mHz 0.0 dK /kHz 0.1792329445597329 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 0.9466 1.0000 C -0.9265 -0.9163 1.0000 Mean value of |C.ij|, i.ne.j = 0.9298 Mean value of C.ij, i.ne.j = -0.2987 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 0 <0.10 0 <0.15 0 <0.20 0 <0.25 0 <0.30 0 <0.35 0 <0.40 0 <0.45 0 <0.50 0 <0.55 0 <0.60 0 <0.65 0 <0.70 0 <0.75 0 <0.80 0 <0.85 0 <0.90 3 <0.95 *** 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 6. 5 1 5 4 0 4 14864.1549 0.0003 0.8341 2. 3 1 3 2 0 2 10777.7742 -0.0001 0.7689 mean of all values = 0.5000 WORST FITTING LINES (line number=(o-c)/error): 5= -0.9 3= 0.7 1= 0.6 4= -0.2 6= 0.1 2= 0.0 _______________________________________________________________________________