ASFIT version 3b.XII.2004 _______________________________________________________________________________ Salicyl aldehyde, D(1),D(3),D(4),D(5),D(6) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 2900.7358052016611509316 +- 0.0039676383811686634 B = 1388.6166110010374268313 +- 0.0004685676303227853 C = 939.2676607120341714108 +- 0.0001261930563850162 DJ = 0.0000299933000000000 DJK = 0.0001151138000000000 DK = 0.0002398483000000000 dJ = 0.0000087520000000000 dK = 0.0000904788000000000 Deviation of fit = 0.002728 Weighted deviation of fit = 1.363957 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 8591.5703 0.0045 0.0020 2. 4 1 3 3 1 2 10003.3752 0.0009 0.0020 ! 3. 5 1 5 4 1 4 10231.4257 -0.0042 0.0020 4. 5 0 5 4 0 4 10440.3503 -0.0025 0.0020 ! 5. 6 1 6 5 1 5 12160.5826 0.0005 0.0020 6. 6 1 5 5 1 4 14367.0747 -0.0012 0.0020 ! 7. 7 1 7 6 1 6 14066.3764 -0.0008 0.0020 8. 7 0 7 6 0 6 14123.1340 -0.0010 0.0020 ! ! b.R-type ! ! 9. 5 0 5 4 1 4 10013.4326 0.0011 0.0020 ! 10. 7 0 7 6 1 6 14019.7733 0.0001 0.0020 11. 7 1 7 6 0 6 14169.7423 0.0032 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.002728 11 Distinct lines in fit Sigma.w = 1.363957 8 Degrees of freedom A /MHz 2900.7358(39) LJK /mHz 0.0 B /MHz 1388.61661(46) LKKJ/mHz 0.0 C /MHz 939.26766(12) LK /mHz 0.0 DJ /kHz 0.0299933 lJ /mHz 0.0 DJK /kHz 0.1151138 lJK /mHz 0.0 DK /kHz 0.2398483 lKJ /mHz 0.0 dJ /kHz 0.008752 lK /mHz 0.0 dK /kHz 0.0904788 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 -0.2495 1.0000 C -0.5387 -0.3727 1.0000 Mean value of |C.ij|, i.ne.j = 0.3870 Mean value of C.ij, i.ne.j = -0.3870 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 1 <0.40 * 0 <0.45 0 <0.50 1 <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 6. 6 1 5 5 1 4 14367.0747 -0.0012 0.6089 2. 4 1 3 3 1 2 10003.3752 0.0009 0.5790 9. 5 0 5 4 1 4 10013.4326 0.0011 0.5698 mean of all values = 0.2727 WORST FITTING LINES (line number=(o-c)/error): 1= 2.2 3= -2.1 11= 1.6 4= -1.3 6= -0.6 9= 0.5 8= -0.5