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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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
MP4=FULL/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO | Formaldehyde | 5 | B2 | 2843 | 3287 | 444 | 0.865 | |
CH4 | Methane | 3 | T2 | 3019 | 3505 | 486 | 0.861 | |
C2H6 | Ethane | 5 | A2u | 2896 | 3300 | 404 | 0.878 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3456 | 487 | 0.859 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3468 | 483 | 0.861 | |
C2H4 | Ethylene | 8 | B2u | 3105 | 3539 | 434 | 0.877 | |
C2H4 | Ethylene | 10 | B3g | 3086 | 3526 | 440 | 0.875 | |
C3H6 | Cyclopropane | 6 | A2" | 3103 | 3531 | 428 | 0.879 | |
C3H6 | Cyclopropane | 12 | E" | 3082 | 3525 | 443 | 0.874 | |
CH2CHCH3 | Propene | 1 | A' | 3090 | 3529 | 439 | 0.876 | |
CH2CHCH3 | Propene | 2 | A' | 3013 | 3461 | 448 | 0.870 | |
CH2CHCH3 | Propene | 3 | A' | 2991 | 3428 | 437 | 0.873 | |
CH2CHCH3 | Propene | 4 | A' | 2954 | 3384 | 430 | 0.873 | |
CH2CHCH3 | Propene | 5 | A' | 2871 | 3287 | 416 | 0.873 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3438 | 484 | 0.859 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 1051 | -282 | 1.268 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 468 | -199 | 1.425 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1457 | -686 | 1.471 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 5044 | 883 | 0.825 | |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3546 | 432 | 0.878 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3545 | 440 | 0.876 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 422 | -96 | 1.228 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 1485 | 535 | 0.640 |
H2O | Water | 2 | A1 | 1595 | 2047 | 452 | 0.779 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 421 | 142 | 0.663 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 577 | 223 | 0.614 |