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/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 | 296 | 96 | 0.676 |
CH3CH2CHO | Propanal | 5 | A' | 1743 | 3048 | 1305 | 0.572 | |
CH3CH2CHO | Propanal | 6 | A' | 1460 | 2970 | 1510 | 0.492 | |
CH3CH2CHO | Propanal | 7 | A' | 1416 | 1842 | 426 | 0.769 | |
CH3CH2CHO | Propanal | 14 | A' | 668 | 1006 | 338 | 0.664 | |
CH3CH2CHO | Propanal | 15 | A' | 271 | 877 | 606 | 0.309 | |
CH3CH2CHO | Propanal | 18 | A" | 1451 | 3083 | 1632 | 0.471 | |
C4H4Se | selenophene | 7 | A1 | 764 | 3257 | 2493 | 0.235 | |
C4H4Se | selenophene | 8 | A1 | 457 | 1390 | 933 | 0.329 | |
C4H4Se | selenophene | 10 | A2 | 695 | 555 | -140 | 1.253 | |
C4H4Se | selenophene | 15 | B2 | 3120 | 914 | -2206 | 3.414 | |
C4H4Se | selenophene | 16 | B2 | 3052 | 843 | -2209 | 3.622 | |
C4H4Se | selenophene | 17 | B2 | 1514 | 778 | -736 | 1.945 | |
C4H4Se | selenophene | 18 | B2 | 1248 | 727 | -521 | 1.717 | |
C4H4Se | selenophene | 20 | B2 | 825 | 645 | -180 | 1.280 | |
C4H4Se | selenophene | 21 | B2 | 625 | 465 | -160 | 1.344 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -123 | -184 | -0.498 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2697 | 513 | 0.810 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1860 | 490 | 0.737 | |
CN | Cyano radical | 1 | Σ | 2042 | 2649 | 607 | 0.771 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3734 | 418 | 0.888 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -152 | -554 | -2.643 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2680 | 485 | 0.819 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3031 | 1181 | 0.610 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1285 | 455 | 0.646 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2918 | 1042 | 0.643 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1505 | 401 | 0.734 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -149 | -472 | -2.164 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 590 | 309 | 0.476 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1631 | -552 | 1.339 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2257 | 656 | 0.709 | |
N(SiH3)3 | trisilylamine | 17 | E' | 697 | 1005 | 308 | 0.694 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 974 | 784 | 0.195 | |
N(SiH3)3 | trisilylamine | 21 | E" | 697 | 2236 | 1539 | 0.312 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3067 | 515 | 0.832 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 408 | -132 | 1.322 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3127 | 919 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2369 | 748 | 0.684 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 524 | -269 | 1.513 | |
ONNO | NO dimer | 3 | A1 | 135 | 280 | 145 | 0.481 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 236 | 119 | 0.496 |
ONNO | NO dimer | 6 | B2 | 429 | 664 | 235 | 0.646 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 761 | -249 | 1.328 |