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/cc-pVDZ
Calculated values were scaled by 0.8607.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 396 | 312 | 0.212 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 62 | 35 | 0.433 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -294 | -744 | -1.533 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 619 | 248 | 0.600 |
CNN | Diazocarbene | 3 | Π | 396 | 263 | -133 | 1.505 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 776 | 294 | 0.621 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 358 | 124 | 0.653 |
HCCN | cyanomethylene | 5 | Π | 129 | -833 | -962 | -0.155 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2761 | 544 | 0.803 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 275 | 85 | 0.691 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -474 | -876 | -0.849 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2353 | 503 | 0.786 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 653 | -379 | 1.579 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1045 | 398 | 0.619 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 506 | -401 | 1.793 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1017 | 525 | 0.484 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 520 | -270 | 1.520 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 299 | -119 | 1.397 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 363 | -145 | 1.400 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 655 | -310 | 1.473 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 409 | -431 | 2.054 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1006 | -437 | 1.434 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 662 | 249 | 0.625 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 408 | 207 | 0.493 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 371 | -169 | 1.454 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 670 | -493 | 1.736 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 443 | -1084 | 3.450 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1002 | -485 | 1.484 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 775 | -322 | 1.416 |