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
ROHF/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3166 | 586 | 0.815 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3316 | 598 | 0.820 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 465 | 381 | 0.181 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 825 | 253 | 0.694 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2599 | 415 | 0.840 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 1326 | 876 | 0.339 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1820 | 450 | 0.753 | |
CN | Cyano radical | 1 | Σ | 2042 | 2445 | 402 | 0.835 | |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 3266 | 603 | 0.815 | |
H2CC- | vinylidene anion | 5 | B2 | 2606 | 3266 | 660 | 0.798 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 420 | -186 | 1.443 |
CH2 | Methylene | 1 | A1 | 2806 | 3267 | 461 | 0.859 | |
CNN | Diazocarbene | 3 | Π | 396 | 292 | -104 | 1.356 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 4025 | 709 | 0.824 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 4141 | 505 | 0.878 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4180 | 530 | 0.873 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 760 | 278 | 0.634 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 400 | 166 | 0.585 |
HCO | Formyl radical | 1 | A' | 2434 | 2972 | 538 | 0.819 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 147 | -187 | 2.270 | |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2439 | 704 | 0.711 | |
HCCN | cyanomethylene | 5 | Π | 129 | -978 | -1107 | -0.132 | |
C2H3 | vinyl | 2 | A' | 2953 | 3358 | 405 | 0.879 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3201 | 984 | 0.693 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 4071 | 635 | 0.844 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 4036 | 467 | 0.884 | |
OH+ | hydoxyl cation | 1 | Σ | 2956 | 3395 | 439 | 0.871 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 318 | 128 | 0.597 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1071 | 368 | 0.657 | |
CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 4168 | 542 | 0.870 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -526 | -928 | -0.765 | |
HCP+ | Phosphaethyne cation | 1 | Σ | 2986 | 3424 | 438 | 0.872 | |
HNC+ | hydrogen isocyanide cation | 1 | Σ | 3365 | 3769 | 404 | 0.893 | |
H2O+ | water cation | 1 | A1 | 3213 | 3644 | 431 | 0.882 | |
H2O+ | water cation | 3 | B2 | 3259 | 3703 | 444 | 0.880 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1978 | 422 | 0.787 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2509 | 636 | 0.746 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2723 | 873 | 0.679 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 760 | -272 | 1.357 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1220 | 573 | 0.530 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 584 | -323 | 1.553 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1190 | 698 | 0.413 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 443 | 163 | 0.632 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 594 | -161 | 1.270 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 1265 | -284 | 1.224 | |
N3 | azide radical | 3 | Πu | 457 | 706 | 249 | 0.647 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3322 | 638 | 0.808 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3367 | 815 | 0.758 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 526 | -314 | 1.598 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2446 | 503 | 0.794 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2353 | 431 | 0.817 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 430 | -110 | 1.255 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 512 | -1015 | 2.981 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1190 | -297 | 1.249 | |
BrONO | Bromine nitrite | 3 | A' | 587 | 898 | 311 | 0.654 | |
HSO3 | Hydroxysulfonyl radical | 1 | A | 3540 | 4048 | 508 | 0.874 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 898 | -199 | 1.222 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 472 | 172 | 0.636 |