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-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3152 | 572 | 0.819 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3291 | 573 | 0.826 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 448 | 364 | 0.188 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 895 | 323 | 0.639 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2614 | 430 | 0.836 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 1158 | 708 | 0.389 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1819 | 449 | 0.753 | |
CN | Cyano radical | 1 | Σ | 2042 | 2449 | 406 | 0.834 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 611 | 240 | 0.608 |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 3262 | 599 | 0.816 | |
H2CC- | vinylidene anion | 5 | B2 | 2606 | 3298 | 692 | 0.790 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 414 | -192 | 1.464 |
CH2 | Methylene | 1 | A1 | 2806 | 3264 | 459 | 0.860 | |
CNN | Diazocarbene | 3 | Π | 396 | 323 | -73 | 1.227 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 4015 | 699 | 0.826 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 4132 | 497 | 0.880 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4171 | 521 | 0.875 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 762 | 280 | 0.633 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 397 | 163 | 0.589 |
HCO | Formyl radical | 1 | A' | 2434 | 2953 | 518 | 0.824 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 237 | -97 | 1.410 | |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2433 | 698 | 0.713 | |
HCCN | cyanomethylene | 5 | Π | 129 | -959 | -1088 | -0.134 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3185 | 968 | 0.696 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 4059 | 622 | 0.847 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 4032 | 462 | 0.885 | |
OH+ | hydoxyl cation | 1 | Σ | 2956 | 3390 | 433 | 0.872 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 319 | 129 | 0.597 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1083 | 380 | 0.649 | |
CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 4157 | 531 | 0.872 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -516 | -918 | -0.779 | |
HCP+ | Phosphaethyne cation | 1 | Σ | 2986 | 3423 | 437 | 0.872 | |
HNC+ | hydrogen isocyanide cation | 1 | Σ | 3365 | 3777 | 412 | 0.891 | |
HF+ | hydrogen fluoride cation | 1 | Σ | 2913 | 3320 | 408 | 0.877 | |
H2O+ | water cation | 1 | A1 | 3213 | 3641 | 428 | 0.883 | |
H2O+ | water cation | 3 | B2 | 3259 | 3686 | 427 | 0.884 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1960 | 404 | 0.794 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2487 | 614 | 0.753 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2713 | 863 | 0.682 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 771 | -261 | 1.339 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1236 | 589 | 0.523 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 593 | -314 | 1.530 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1201 | 709 | 0.410 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 445 | 165 | 0.629 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 613 | -142 | 1.231 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 1276 | -273 | 1.214 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 464 | 141 | 0.696 | |
N3 | azide radical | 3 | Πu | 457 | 731 | 274 | 0.625 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3311 | 627 | 0.811 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3378 | 826 | 0.756 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 596 | -244 | 1.409 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2445 | 502 | 0.795 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2360 | 439 | 0.814 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 435 | -105 | 1.243 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 522 | -1005 | 2.925 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1195 | -292 | 1.244 | |
BrONO | Bromine nitrite | 3 | A' | 587 | 892 | 305 | 0.658 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 494 | 194 | 0.607 |