ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(4),D(6) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3079.4733906414435296028 +- 0.0031877947549590344 B = 1444.5025112016876391863 +- 0.0003839787102445973 C = 983.4654438234017561626 +- 0.0001468845827717615 DJ = 0.0000343973000000000 DJK = 0.0001293574000000000 DK = 0.0002677812000000000 dJ = 0.0000100829000000000 dK = 0.0001056599000000000 Deviation of fit = 0.002654 Weighted deviation of fit = 1.326827 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 1 3 3 1 2 10432.6012 -0.0002 0.0020 ! 2. 5 1 5 4 1 4 10704.7293 0.0009 0.0020 3. 5 0 5 4 0 4 10937.3678 -0.0004 0.0020 4. 5 1 4 4 1 3 12817.2593 0.0008 0.0020 ! 5. 6 1 6 5 1 5 12727.2531 0.0013 0.0020 6. 6 0 6 5 0 5 12858.7908 0.0031 0.0020 ! ! b.R-type ! ! 7. 5 1 5 4 0 4 11193.5883 -0.0048 0.0020 8. 5 0 5 4 1 4 10448.5010 -0.0025 0.0020 ! 9. 6 1 6 5 0 5 12983.4789 0.0022 0.0020 10. 6 0 6 5 1 5 12602.5613 -0.0015 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.002654 10 Distinct lines in fit Sigma.w = 1.326827 7 Degrees of freedom A /MHz 3079.4733(31) LJK /mHz 0.0 B /MHz 1444.50251(38) LKKJ/mHz 0.0 C /MHz 983.46544(14) LK /mHz 0.0 DJ /kHz 0.0343973 lJ /mHz 0.0 DJK /kHz 0.1293574 lJK /mHz 0.0 DK /kHz 0.2677812 lKJ /mHz 0.0 dJ /kHz 0.0100829 lK /mHz 0.0 dK /kHz 0.1056599 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 0.2132 1.0000 C -0.6626 -0.5159 1.0000 Mean value of |C.ij|, i.ne.j = 0.4639 Mean value of C.ij, i.ne.j = -0.3217 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 1 <0.25 * 0 <0.30 0 <0.35 0 <0.40 0 <0.45 0 <0.50 1 <0.55 * 0 <0.60 0 <0.65 1 <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 4. 5 1 4 4 1 3 12817.2593 0.0008 0.5385 mean of all values = 0.3000 WORST FITTING LINES (line number=(o-c)/error): 7= -2.4 6= 1.5 8= -1.3 9= 1.1 10= -0.8 5= 0.7 2= 0.4