Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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/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 | 3480 | 461 | 0.868 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3432 | 463 | 0.865 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3444 | 459 | 0.867 | |
C2H4 | Ethylene | 8 | B2u | 3105 | 3509 | 404 | 0.885 | |
C2H4 | Ethylene | 10 | B3g | 3086 | 3496 | 410 | 0.883 | |
C3H6 | Cyclopropane | 6 | A2" | 3103 | 3507 | 404 | 0.885 | |
C3H6 | Cyclopropane | 12 | E" | 3082 | 3501 | 419 | 0.880 | |
CH2CHCH3 | Propene | 1 | A' | 3090 | 3501 | 411 | 0.883 | |
CH2CHCH3 | Propene | 2 | A' | 3013 | 3439 | 426 | 0.876 | |
CH2CHCH3 | Propene | 3 | A' | 2991 | 3401 | 410 | 0.879 | |
CH2CHCH3 | Propene | 4 | A' | 2954 | 3358 | 404 | 0.880 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3414 | 460 | 0.865 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 461 | -206 | 1.448 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3512 | 407 | 0.884 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 720 | -432 | 1.600 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 368 | -149 | 1.406 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | -961 | -2323 | -1.417 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 1489 | 539 | 0.638 |
H2O | Water | 2 | A1 | 1595 | 2039 | 444 | 0.782 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 416 | 137 | 0.670 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 562 | 208 | 0.630 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 488 | 330 | 0.323 |