ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, 13^C(2) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3202.3869221988215940655 +- 0.0002800268735416616 B = 1493.6735622145556590112 +- 0.0002231933901216266 C = 1018.7681839145145659131 +- 0.0001011420174961521 DJ = 0.0000374850000000000 DJK = 0.0001537969000000000 DK = 0.0003184201000000000 dJ = 0.0000107834000000000 dK = 0.0001184604000000000 Deviation of fit = 0.001143 Weighted deviation of fit = 0.571343 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 9319.3921 -0.0006 0.0020 2. 4 1 4 3 1 3 8953.7505 0.0006 0.0020 3. 4 1 3 3 1 2 10795.1769 -0.0002 0.0020 ! 4.E 5 1 5 4 1 4 11086.6018 -0.0096 0.0020--excl ! ! b.R-type ! 5. 2 2 0 1 1 1 11186.7913 0.0011 0.0020 ! 6. 3 2 2 2 1 1 12663.4499 -0.0012 0.0020 ! 7. 4 1 4 3 0 3 9838.2741 0.0007 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001143 6 Distinct lines in fit Sigma.w = 0.571343 3 Degrees of freedom A /MHz 3202.38692(28) LJK /mHz 0.0 B /MHz 1493.67356(22) LKKJ/mHz 0.0 C /MHz 1018.76818(10) LK /mHz 0.0 DJ /kHz 0.037485 lJ /mHz 0.0 DJK /kHz 0.1537969 lJK /mHz 0.0 DK /kHz 0.3184201 lKJ /mHz 0.0 dJ /kHz 0.0107834 lK /mHz 0.0 dK /kHz 0.1184604 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 -0.0814 1.0000 C -0.2684 -0.3440 1.0000 Mean value of |C.ij|, i.ne.j = 0.2312 Mean value of C.ij, i.ne.j = -0.2312 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 1 <0.30 * 1 <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 0 <0.95 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 3. 4 1 3 3 1 2 10795.1769 -0.0002 0.8453 5. 2 2 0 1 1 1 11186.7913 0.0011 0.5839 6. 3 2 2 2 1 1 12663.4499 -0.0012 0.5062 mean of all values = 0.5000 WORST FITTING LINES (line number=(o-c)/error): 6= -0.6 5= 0.6 7= 0.3 1= -0.3 2= 0.3 3= -0.1 4= -4.8