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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.) |
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 | 2 | A1 | 963 | 3040 | 2077 | 0.317 |
| HOCl | hypochlorous acid | 1 | A' | 3609 | 712 | -2897 | 5.069 |
| HOCl | hypochlorous acid | 3 | A' | 724 | 3697 | 2973 | 0.196 |