Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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-pCVDZ
Calculated values were scaled by 0.9688.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2NN | diazomethane | 6 | B1 | 406 | 262 | -144 | 1.549 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1043 | -1972 | 2.890 | |
CH2CCH2 | allene | 8 | E | 3086 | 1433 | -1653 | 2.153 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 544 | 263 | 0.517 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.609 |