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
ROMP2/6-31G(2df,p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -55 | -139 | -1.527 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 230 | -220 | 1.953 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 289 | -61 | 1.210 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 460 | -147 | 1.319 |
CH2 | Methylene | 1 | A1 | 2806 | 3235 | 429 | 0.867 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 449 | 215 | 0.521 |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3054 | 837 | 0.726 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 310 | 120 | 0.612 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 113 | -289 | 3.571 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2263 | 473 | 0.791 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1389 | -484 | 1.348 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 679 | -353 | 1.521 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1087 | 440 | 0.595 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 511 | -396 | 1.775 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 982 | 490 | 0.501 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1605 | 502 | 0.688 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 567 | -251 | 1.443 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 452 | 172 | 0.620 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 559 | 226 | 0.596 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 478 | 194 | 0.594 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 954 | 445 | 0.534 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 3797 | 2248 | 0.408 | |
N3 | azide radical | 3 | Πu | 457 | 1183 | 726 | 0.386 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1645 | 805 | 0.511 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 791 | 412 | 0.479 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 791 | 334 | 0.578 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 414 | -126 | 1.306 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 1633 | 470 | 0.712 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 336 | -70 | 1.210 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 148 | -64 | 1.435 |