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
ROMP2/6-311G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -96 | -180 | -0.873 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 142 | -30 | 1.208 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 429 | -259 | 1.604 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 241 | -209 | 1.868 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 450 | -157 | 1.349 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3739 | 423 | 0.887 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 459 | 225 | 0.509 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 178 | -157 | 1.880 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3036 | 819 | 0.730 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 322 | 132 | 0.591 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 129 | -273 | 3.125 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1290 | -267 | 1.207 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1364 | -509 | 1.374 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 675 | -357 | 1.529 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1071 | 424 | 0.604 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 510 | -397 | 1.778 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 955 | 463 | 0.515 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 318 | -70 | 1.220 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2309 | -602 | 1.261 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1637 | 533 | 0.674 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.693 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 554 | 221 | 0.601 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 439 | 155 | 0.646 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 966 | 457 | 0.527 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 3445 | 1896 | 0.450 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1517 | 677 | 0.554 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 753 | 374 | 0.503 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 753 | 296 | 0.607 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 419 | -121 | 1.288 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 632 | 317 | 0.499 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 1948 | 786 | 0.597 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 622 | -171 | 1.275 |