ASFIT version 3.XII.2004 _______________________________________________________________________________ Anisole 13C3 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 4941.3969697556603932753 +- 0.0017805616690646188 B = 1560.6717186745695471473 +- 0.0003643314218052219 C = 1195.6301982677089199569 +- 0.0001615499561797875 DJ = 0.0000603744032948514 DJK = 0.0000410451188435839 DK = 0.0007833546109861559 dJ = 0.0000159436930901360 dK = 0.0001792329445597327 Deviation of fit = 0.001007 Weighted deviation of fit = 0.503564 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! 1. 4 0 4 3 0 3 10754.6579 -0.0004 0.0020 2. 3 1 3 2 0 2 10748.1459 0.0008 0.0020 3. 5 0 5 4 1 4 11186.8848 0.0000 0.0020 4. 4 1 4 3 0 3 12833.0858 -0.0013 0.0020 5. 6 0 6 5 1 5 14126.5658 0.0002 0.0020 6. 5 1 5 4 0 4 14838.1446 0.0007 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001007 6 Distinct lines in fit Sigma.w = 0.503564 3 Degrees of freedom A /MHz 4941.3969(17) LJK /mHz 0.0 B /MHz 1560.67171(36) LKKJ/mHz 0.0 C /MHz 1195.63019(16) 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 0.9462 1.0000 C -0.9266 -0.9169 1.0000 Mean value of |C.ij|, i.ne.j = 0.9299 Mean value of C.ij, i.ne.j = -0.2991 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 14838.1446 0.0007 0.8323 2. 3 1 3 2 0 2 10748.1459 0.0008 0.7684 mean of all values = 0.5000 WORST FITTING LINES (line number=(o-c)/error): 4= -0.7 2= 0.4 6= 0.3 1= -0.2 5= 0.1 3= 0.0 _______________________________________________________________________________