ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(1),D(3),D(5) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3023.2889383435758645646 +- 0.0066185072194573005 B = 1433.1620317826525479177 +- 0.0012312343509050217 C = 972.4611492176719593772 +- 0.0001554353020152932 DJ = 0.0000325639000000000 DJK = 0.0001350066000000000 DK = 0.0002870710000000000 dJ = 0.0000093170000000000 dK = 0.0001009228000000000 Deviation of fit = 0.003693 Weighted deviation of fit = 1.846729 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 5 1 5 4 1 4 10589.1568 -0.0019 0.0020 2. 5 0 5 4 0 4 10812.0855 -0.0047 0.0020 ! 3. 6 1 5 5 1 4 14867.5078 0.0046 0.0020 ! 4. 7 1 7 6 1 6 14561.9245 -0.0001 0.0020 5. 7 0 7 6 0 6 14624.2315 0.0003 0.0020 6. 7 1 6 6 1 5 16864.8160 -0.0041 0.0020 ! ! b.R-type ! ! 7. 7 0 7 6 1 6 14509.5817 -0.0023 0.0020 8. 7 1 7 6 0 6 14676.5766 0.0048 0.0020 ! 9. 8 0 8 7 1 7 16498.4300 -0.0001 0.0020 10. 8 1 8 7 0 7 16573.8313 0.0019 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.003693 10 Distinct lines in fit Sigma.w = 1.846729 7 Degrees of freedom A /MHz 3023.2889(66) LJK /mHz 0.0 B /MHz 1433.1620(12) LKKJ/mHz 0.0 C /MHz 972.46114(15) LK /mHz 0.0 DJ /kHz 0.0325639 lJ /mHz 0.0 DJK /kHz 0.1350066 lJK /mHz 0.0 DK /kHz 0.287071 lKJ /mHz 0.0 dJ /kHz 0.009317 lK /mHz 0.0 dK /kHz 0.1009228 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 -0.7355 1.0000 C -0.4199 -0.1272 1.0000 Mean value of |C.ij|, i.ne.j = 0.4275 Mean value of C.ij, i.ne.j = -0.4275 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 0 <0.10 1 <0.15 * 0 <0.20 0 <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 1 <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. 6 1 5 5 1 4 14867.5078 0.0046 0.6694 6. 7 1 6 6 1 5 16864.8160 -0.0041 0.5954 mean of all values = 0.3000 WORST FITTING LINES (line number=(o-c)/error): 8= 2.4 2= -2.3 3= 2.3 6= -2.0 7= -1.2 10= 1.0 1= -0.9