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=FULL/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2 | Acetylene | 4 | Πg | 612 | 442 | -170 | 1.383 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 491 | -213 | 1.434 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 121 | -164 | 2.349 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 597 | -141 | 1.236 | |
H2O | Water | 1 | A1 | 3657 | 2325 | -1332 | 1.573 | |
H2O | Water | 3 | B2 | 3756 | 2446 | -1310 | 1.536 |