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
CCD/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 |
C4H4Se | selenophene | 7 | A1 | 764 | 3234 | 2470 | 0.236 | |
C4H4Se | selenophene | 8 | A1 | 457 | 1483 | 1026 | 0.308 | |
C4H4Se | selenophene | 14 | B1 | 395 | 914 | 519 | 0.432 | |
C4H4Se | selenophene | 17 | B2 | 1514 | 3220 | 1706 | 0.470 | |
C2H2N2O | Furazan | 3 | A1 | 1316 | 3309 | 1993 | 0.398 | |
C2H2N2O | Furazan | 4 | A1 | 1036 | 1488 | 452 | 0.696 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -117 | -178 | -0.523 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2711 | 527 | 0.806 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1850 | 480 | 0.741 | |
CN | Cyano radical | 1 | Σ | 2042 | 2633 | 590 | 0.776 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -123 | -525 | -3.267 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2664 | 468 | 0.824 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3070 | 1220 | 0.603 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 665 | -367 | 1.551 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1062 | 415 | 0.609 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 506 | -401 | 1.794 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 975 | 483 | 0.505 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1279 | 449 | 0.649 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1192 | -684 | 1.573 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 611 | -144 | 1.235 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -248 | -444 | -0.792 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -109 | -432 | -2.975 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 601 | 320 | 0.468 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1621 | -562 | 1.347 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2243 | 642 | 0.714 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3053 | 501 | 0.836 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 656 | -153 | 1.234 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3252 | 447 | 0.862 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 407 | -133 | 1.325 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3110 | 902 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2315 | 694 | 0.700 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 521 | -1006 | 2.929 | |
ONNO | NO dimer | 2 | A1 | 239 | 372 | 133 | 0.644 | |
ONNO | NO dimer | 3 | A1 | 135 | 323 | 188 | 0.417 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.518 |
ONNO | NO dimer | 6 | B2 | 429 | 726 | 297 | 0.591 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 770 | -240 | 1.312 |