Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -123 | -207 | -0.685 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.280 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 363 | -87 | 1.239 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3033 | 816 | 0.731 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 309 | 119 | 0.615 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 270 | -132 | 1.489 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1274 | -282 | 1.221 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1375 | -498 | 1.363 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 674 | -358 | 1.531 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1072 | 425 | 0.603 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 510 | -397 | 1.780 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 950 | 458 | 0.518 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2412 | -499 | 1.207 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1594 | 490 | 0.693 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 420 | 140 | 0.666 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 497 | 164 | 0.670 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 479 | 195 | 0.593 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 888 | 380 | 0.573 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 3848 | 2299 | 0.402 | |
N3 | azide radical | 3 | Πu | 457 | 213 | -244 | 2.149 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1672 | 832 | 0.502 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 780 | 401 | 0.486 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 780 | 323 | 0.586 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 415 | -125 | 1.300 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 1619 | 456 | 0.718 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 584 | -208 | 1.356 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 313 | -93 | 1.299 |