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-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3151 | 571 | 0.819 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3291 | 573 | 0.826 | |
CH3OH | Methyl alcohol | 1 | A' | 3681 | 4178 | 497 | 0.881 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 311 | 111 | 0.644 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 470 | 386 | 0.179 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 900 | 328 | 0.635 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2620 | 436 | 0.834 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 1183 | 733 | 0.380 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1821 | 451 | 0.752 | |
CN | Cyano radical | 1 | Σ | 2042 | 2452 | 410 | 0.833 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 611 | 240 | 0.608 |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 3260 | 597 | 0.817 | |
H2CC- | vinylidene anion | 5 | B2 | 2606 | 3311 | 705 | 0.787 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 416 | -191 | 1.458 |
CH2 | Methylene | 1 | A1 | 2806 | 3265 | 459 | 0.859 | |
CNN | Diazocarbene | 3 | Π | 396 | 321 | -75 | 1.232 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 4021 | 705 | 0.825 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 4139 | 503 | 0.878 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4179 | 529 | 0.873 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 759 | 277 | 0.635 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 400 | 166 | 0.585 |
HCO | Formyl radical | 1 | A' | 2434 | 2948 | 513 | 0.826 | |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2433 | 699 | 0.713 | |
HCCN | cyanomethylene | 5 | Π | 129 | -958 | -1087 | -0.135 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3184 | 967 | 0.696 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 4065 | 629 | 0.845 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 4040 | 470 | 0.884 | |
OH+ | hydoxyl cation | 1 | Σ | 2956 | 3397 | 441 | 0.870 | |
CH2CHO | Vinyloxy radical | 4 | A' | 1528 | 1928 | 400 | 0.792 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1083 | 380 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -505 | -907 | -0.796 | |
HCP+ | Phosphaethyne cation | 1 | Σ | 2986 | 3425 | 439 | 0.872 | |
HNC+ | hydrogen isocyanide cation | 1 | Σ | 3365 | 3780 | 415 | 0.890 | |
HF+ | hydrogen fluoride cation | 1 | Σ | 2913 | 3319 | 406 | 0.878 | |
H2O+ | water cation | 1 | A1 | 3213 | 3648 | 435 | 0.881 | |
H2O+ | water cation | 3 | B2 | 3259 | 3693 | 434 | 0.883 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1968 | 412 | 0.791 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2493 | 620 | 0.751 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2714 | 864 | 0.682 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 773 | -259 | 1.336 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1239 | 592 | 0.522 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 595 | -312 | 1.525 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1204 | 712 | 0.409 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 446 | 166 | 0.628 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 619 | -137 | 1.221 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 1274 | -274 | 1.215 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 464 | 141 | 0.696 | |
N3 | azide radical | 3 | Πu | 457 | 731 | 274 | 0.626 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3309 | 625 | 0.811 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3380 | 828 | 0.755 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 599 | -241 | 1.402 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2361 | 440 | 0.814 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 437 | -103 | 1.236 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 524 | -1003 | 2.912 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1203 | -284 | 1.236 | |
BrONO | Bromine nitrite | 3 | A' | 587 | 898 | 311 | 0.654 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 500 | 200 | 0.600 |