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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pCVTZ
Calculated values were scaled by 0.9663.

Species Name mode Symmetry Experiment Theory difference ratio
CH3Cl Methyl chloride 1 A1 2966 722 -2244 4.106
CH3Cl Methyl chloride 3 A1 732 2981 2249 0.246
CH3Cl Methyl chloride 4 E 3042 998 -2044 3.047
CH3Cl Methyl chloride 6 E 1015 3079 2064 0.330
CH2 Methylene 1 A1 2806 1067 -1739 2.630
CH2 Methylene 1 A1 2806 1067 -1739 2.630
CH2 Methylene 2 A1 963 3040 2077 0.317
CH2 Methylene 2 A1 963 3040 2077 0.317
CH2 Methylene 1 A1 2806 1359 -1447 2.064
CH2 Methylene 1 A1 2806 1359 -1447 2.064
CH2 Methylene 2 A1 1353 2821 1468 0.480
CH2 Methylene 2 A1 1353 2821 1468 0.480
HOCl hypochlorous acid 1 A' 3609 712 -2897 5.069
HOCl hypochlorous acid 3 A' 724 3697 2973 0.196