ASFIT version 3.XII.2004 _______________________________________________________________________________ Anisole 13C1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5026.2317331716913031414 +- 0.0022827017180817332 B = 1568.3227823291638287628 +- 0.0004591857775207737 C = 1205.0628128768321403186 +- 0.0002073168307745082 DJ = 0.0000603744032948514 DJK = 0.0000410451188435839 DK = 0.0007833546109861559 dJ = 0.0000159436930901360 dK = 0.0001792329445597327 Deviation of fit = 0.001292 Weighted deviation of fit = 0.646132 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! 1. 4 0 4 3 0 3 10830.7806 0.0004 0.0020 2. 3 1 3 2 0 2 10880.6805 -0.0007 0.0020 3. 5 0 5 4 1 4 11210.8645 0.0010 0.0020 4. 4 1 4 3 0 3 12984.4481 0.0013 0.0020 5. 6 0 6 5 1 5 14180.1652 -0.0012 0.0020 6. 5 1 5 4 0 4 15006.2622 -0.0005 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001292 6 Distinct lines in fit Sigma.w = 0.646132 3 Degrees of freedom A /MHz 5026.2317(22) LJK /mHz 0.0 B /MHz 1568.32278(45) LKKJ/mHz 0.0 C /MHz 1205.06281(20) 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 15006.2622 -0.0005 0.8341 2. 3 1 3 2 0 2 10880.6805 -0.0007 0.7689 mean of all values = 0.5000 WORST FITTING LINES (line number=(o-c)/error): 4= 0.6 5= -0.6 3= 0.5 2= -0.4 6= -0.3 1= 0.2 _______________________________________________________________________________