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/6-311G**
Calculated values were scaled by 0.9126.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 420 | 336 | 0.200 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 59 | 32 | 0.459 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -293 | -743 | -1.538 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 545 | 173 | 0.682 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 343 | -264 | 1.770 |
CNN | Diazocarbene | 3 | Π | 396 | 288 | -108 | 1.373 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 822 | 340 | 0.586 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 379 | 145 | 0.617 |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2235 | 500 | 0.776 | |
HCCN | cyanomethylene | 5 | Π | 129 | -878 | -1007 | -0.147 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2910 | 693 | 0.762 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.641 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -480 | -882 | -0.838 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2315 | 442 | 0.809 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2485 | 635 | 0.745 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 705 | -327 | 1.465 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1135 | 488 | 0.570 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 544 | -363 | 1.666 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1115 | 623 | 0.441 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 284 | -104 | 1.365 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 574 | -216 | 1.376 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 563 | -192 | 1.340 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 386 | -123 | 1.320 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 410 | -184 | 1.450 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 483 | -357 | 1.738 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.357 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 584 | 269 | 0.540 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 868 | -295 | 1.340 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 482 | -1045 | 3.170 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1095 | -392 | 1.357 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 829 | -268 | 1.323 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 450 | 150 | 0.666 |