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/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 | 295 | 95 | 0.677 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -117 | -178 | -0.521 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -109 | -511 | -3.689 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 653 | -379 | 1.581 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1048 | 401 | 0.618 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 497 | -410 | 1.826 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 950 | 458 | 0.518 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1073 | -803 | 1.749 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 773 | -331 | 1.428 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -204 | -401 | -0.962 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -163 | -486 | -1.985 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 588 | 307 | 0.478 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 829 | 523 | 0.369 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1617 | -566 | 1.350 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2237 | 636 | 0.716 | |
N(SiH3)3 | trisilylamine | 4 | A' | 974 | 2231 | 1257 | 0.437 | |
N(SiH3)3 | trisilylamine | 6 | A' | 493 | 1016 | 523 | 0.485 | |
N(SiH3)3 | trisilylamine | 14 | E' | 995 | 2217 | 1222 | 0.449 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 686 | 496 | 0.277 | |
Br3- | tribromide anion | 2 | Σu | 214 | 169 | -45 | 1.267 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3048 | 496 | 0.837 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 651 | -158 | 1.242 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 405 | -135 | 1.334 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3104 | 896 | 0.711 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2290 | 669 | 0.708 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 510 | -1017 | 2.994 | |
ONNO | NO dimer | 2 | A1 | 239 | 376 | 137 | 0.636 | |
ONNO | NO dimer | 3 | A1 | 135 | 322 | 188 | 0.417 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 214 | 97 | 0.547 |
ONNO | NO dimer | 6 | B2 | 429 | 725 | 296 | 0.592 |