ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, 13^C(1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3209.6379015826860268135 +- 0.0003968091739437685 B = 1493.3150287547045991232 +- 0.0003199896740180467 C = 1019.3357761162227461682 +- 0.0001228701795062425 DJ = 0.0000374921000000000 DJK = 0.0001527378000000000 DK = 0.0003158231000000000 dJ = 0.0000108028000000000 dK = 0.0001185885000000000 Deviation of fit = 0.001641 Weighted deviation of fit = 0.820620 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 9324.5679 0.0007 0.0020 2. 4 1 4 3 1 3 8957.4016 0.0004 0.0020 3. 4 1 3 3 1 2 10795.8702 0.0006 0.0020 ! 4. 5 1 5 4 1 4 11091.7122 -0.0025 0.0020 ! ! b.R-type ! 5. 2 2 0 1 1 1 11207.5467 0.0000 0.0020 ! 6. 3 2 2 2 1 1 12686.9064 -0.0005 0.0020 ! 7. 4 1 4 3 0 3 9849.3084 0.0018 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001641 7 Distinct lines in fit Sigma.w = 0.820620 4 Degrees of freedom A /MHz 3209.63790(39) LJK /mHz 0.0 B /MHz 1493.31502(31) LKKJ/mHz 0.0 C /MHz 1019.33577(12) LK /mHz 0.0 DJ /kHz 0.0374921 lJ /mHz 0.0 DJK /kHz 0.1527378 lJK /mHz 0.0 DK /kHz 0.3158231 lKJ /mHz 0.0 dJ /kHz 0.0108028 lK /mHz 0.0 dK /kHz 0.1185885 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 -0.0797 1.0000 C -0.2184 -0.4130 1.0000 Mean value of |C.ij|, i.ne.j = 0.2370 Mean value of C.ij, i.ne.j = -0.2370 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 1 <0.25 * 0 <0.30 0 <0.35 0 <0.40 1 <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 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 3. 4 1 3 3 1 2 10795.8702 0.0006 0.8253 5. 2 2 0 1 1 1 11207.5467 0.0000 0.5667 6. 3 2 2 2 1 1 12686.9064 -0.0005 0.5054 mean of all values = 0.4286 WORST FITTING LINES (line number=(o-c)/error): 4= -1.2 7= 0.9 1= 0.4 3= 0.3 6= -0.3 2= 0.2 5= 0.0