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/3-21G
Calculated values were scaled by 0.907.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 335 | 251 | 0.251 |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 466 | -221 | 1.475 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 497 | -181 | 1.365 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 101 | -71 | 1.705 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 73 | 46 | 0.368 |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 191 | 64 | 0.664 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -314 | -764 | -1.431 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 535 | -212 | 1.397 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 732 | 360 | 0.508 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 170 | -436 | 3.562 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 784 | 302 | 0.615 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 359 | 125 | 0.651 |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2208 | 473 | 0.786 | |
HCCN | cyanomethylene | 5 | Π | 129 | -774 | -902 | -0.167 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2895 | 678 | 0.766 | |
CCl | carbon monochloride | 1 | Σ | 866 | 572 | -294 | 1.515 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -512 | -914 | -0.786 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 836 | -314 | 1.376 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2384 | 534 | 0.776 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 455 | -395 | 1.869 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 569 | -463 | 1.812 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 985 | 338 | 0.657 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 438 | -469 | 2.069 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1029 | 537 | 0.478 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 317 | -473 | 2.490 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 139 | -279 | 3.002 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 416 | -407 | 1.976 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 594 | -351 | 1.591 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 268 | -180 | 1.672 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 825 | -285 | 1.346 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 243 | -145 | 1.596 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 358 | 170 | 0.526 |
C4 | Carbon tetramer | 4 | Πg | 323 | 500 | 177 | 0.645 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -277 | -871 | -2.144 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 163 | -53 | 1.324 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 83 | -78 | 1.929 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 392 | -139 | 1.354 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 70 | -613 | 9.814 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 310 | -286 | 1.924 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 317 | -105 | 1.331 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 431 | -145 | 1.337 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 361 | -479 | 2.329 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 986 | -457 | 1.463 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 703 | 289 | 0.589 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 376 | 175 | 0.536 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 316 | -141 | 1.446 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 388 | -294 | 1.759 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 336 | -204 | 1.607 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 425 | -237 | 1.558 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 625 | 192 | 0.692 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 748 | -415 | 1.556 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 359 | -1168 | 4.248 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 515 | -277 | 1.539 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1001 | -486 | 1.486 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 819 | -477 | 1.582 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 778 | -319 | 1.411 |