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
MP3=FULL/daug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.674 |
CH3CH2CHO | Propanal | 5 | A' | 1743 | 2974 | 1231 | 0.586 | |
CH3CH2CHO | Propanal | 15 | A' | 271 | 672 | 401 | 0.403 | |
C4H4Se | selenophene | 15 | B2 | 3120 | 781 | -2339 | 3.993 | |
C4H4Se | selenophene | 16 | B2 | 3052 | 740 | -2312 | 4.122 | |
C4H4Se | selenophene | 17 | B2 | 1514 | 726 | -788 | 2.087 | |
C4H4Se | selenophene | 18 | B2 | 1248 | 647 | -601 | 1.929 | |
C4H4Se | selenophene | 20 | B2 | 825 | 467 | -358 | 1.768 | |
C4H4Se | selenophene | 21 | B2 | 625 | 402 | -223 | 1.556 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -111 | -172 | -0.549 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2699 | 515 | 0.809 | |
CH3Li | methyl lithium | 6 | E | 409 | 135 | -273 | 3.015 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1863 | 493 | 0.735 | |
CN | Cyano radical | 1 | Σ | 2042 | 2654 | 611 | 0.770 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3735 | 419 | 0.888 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -119 | -521 | -3.380 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2683 | 487 | 0.818 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3028 | 1178 | 0.611 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1273 | 443 | 0.652 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2901 | 1025 | 0.647 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -152 | -475 | -2.128 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 590 | 309 | 0.477 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1645 | -538 | 1.327 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2276 | 675 | 0.703 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3070 | 518 | 0.831 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.321 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3131 | 923 | 0.705 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2373 | 752 | 0.683 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 523 | -270 | 1.516 | |
ONNO | NO dimer | 3 | A1 | 135 | 281 | 147 | 0.478 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.494 |
ONNO | NO dimer | 6 | B2 | 429 | 667 | 237 | 0.644 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 772 | -238 | 1.308 |