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/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -68 | -152 | -1.245 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 738 | 288 | 0.610 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 285 | -65 | 1.226 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -266 | -638 | -1.397 |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 3096 | 433 | 0.860 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.550 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 170 | -165 | 1.969 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3038 | 821 | 0.730 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 308 | 118 | 0.618 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 168 | -234 | 2.389 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1217 | -339 | 1.279 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1321 | -552 | 1.417 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 644 | -388 | 1.603 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1024 | 377 | 0.632 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 485 | -422 | 1.869 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 885 | 393 | 0.556 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2311 | -600 | 1.260 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1577 | 473 | 0.700 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 495 | -323 | 1.652 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 318 | -69 | 1.218 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 407 | 127 | 0.688 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 590 | -165 | 1.280 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 910 | -184 | 1.202 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 410 | 126 | 0.692 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 906 | -187 | 1.207 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 740 | 231 | 0.688 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 4417 | 2869 | 0.351 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 191 | -132 | 1.694 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3024 | 472 | 0.844 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 646 | -163 | 1.253 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1596 | 756 | 0.526 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 725 | 346 | 0.523 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 725 | 268 | 0.631 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 407 | -133 | 1.328 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 2122 | 959 | 0.548 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 617 | -175 | 1.283 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 309 | -97 | 1.313 |