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
ROMP2/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -64 | -148 | -1.310 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 143 | -29 | 1.205 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 435 | -253 | 1.583 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 220 | -230 | 2.042 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 277 | -95 | 1.344 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 463 | -143 | 1.310 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 705 | 223 | 0.684 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 481 | 247 | 0.487 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 178 | -157 | 1.880 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3037 | 820 | 0.730 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 322 | 132 | 0.591 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 90 | -312 | 4.467 | |
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 | 1856 | -1055 | 1.569 | |
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 | 657 | 342 | 0.480 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 1948 | 786 | 0.597 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 622 | -171 | 1.275 |