ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, 13^C(3) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3183.6829550115489837481 +- 0.0008355564213925102 B = 1486.2476834239146228356 +- 0.0006752156410863249 C = 1013.4210346291109772210 +- 0.0002585375564461175 DJ = 0.0000373032000000000 DJK = 0.0001493540000000000 DK = 0.0003045246000000000 dJ = 0.0000107973000000000 dK = 0.0001171723000000000 Deviation of fit = 0.003455 Weighted deviation of fit = 1.727455 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 9270.4803 -0.0012 0.0020 2. 4 1 4 3 1 3 8907.2191 0.0005 0.0020 3. 4 1 3 3 1 2 10740.3652 0.0015 0.0020 ! 4. 5 1 5 4 1 4 11028.7922 -0.0010 0.0020 ! ! b.R-type ! 5. 2 2 0 1 1 1 11123.0365 -0.0044 0.0020 ! 6. 3 2 2 2 1 1 12591.3029 0.0047 0.0020 ! 7. 4 1 4 3 0 3 9784.7119 -0.0009 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.003455 7 Distinct lines in fit Sigma.w = 1.727455 4 Degrees of freedom A /MHz 3183.68295(83) LJK /mHz 0.0 B /MHz 1486.24768(67) LKKJ/mHz 0.0 C /MHz 1013.42103(25) LK /mHz 0.0 DJ /kHz 0.0373032 lJ /mHz 0.0 DJK /kHz 0.149354 lJK /mHz 0.0 DK /kHz 0.3045246 lKJ /mHz 0.0 dJ /kHz 0.0107973 lK /mHz 0.0 dK /kHz 0.1171723 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 -0.0813 1.0000 C -0.2179 -0.4128 1.0000 Mean value of |C.ij|, i.ne.j = 0.2373 Mean value of C.ij, i.ne.j = -0.2373 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 10740.3652 0.0015 0.8259 5. 2 2 0 1 1 1 11123.0365 -0.0044 0.5668 6. 3 2 2 2 1 1 12591.3029 0.0047 0.5058 mean of all values = 0.4286 WORST FITTING LINES (line number=(o-c)/error): 6= 2.4 5= -2.2 3= 0.8 1= -0.6 4= -0.5 7= -0.5 2= 0.3