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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
ROMP2/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 2996 | 416 | 0.861 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3144 | 426 | 0.864 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -237 | -321 | -0.355 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 106 | -66 | 1.627 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 112 | -338 | 4.025 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.329 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 565 | -182 | 1.321 | |
CN | Cyano radical | 1 | Σ | 2042 | 1562 | -480 | 1.307 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 457 | -150 | 1.328 |
CNN | Diazocarbene | 3 | Π | 396 | 277 | -119 | 1.430 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 727 | 245 | 0.663 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 444 | 210 | 0.527 |
HCO | Formyl radical | 1 | A' | 2434 | 2837 | 402 | 0.858 | |
ClCO | carbonyl monochloride | 2 | A' | 570 | 922 | 352 | 0.619 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3049 | 832 | 0.727 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 896 | -201 | 1.224 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 285 | 95 | 0.667 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 587 | -133 | 1.226 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -290 | -692 | -1.388 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 401 | -117 | 1.293 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 621 | -936 | 2.507 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 943 | -207 | 1.220 | |
HN3 | hydrogen azide | 6 | A" | 607 | 459 | -148 | 1.322 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 659 | -191 | 1.290 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 542 | -490 | 1.902 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 398 | -509 | 2.279 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 799 | 307 | 0.615 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2141 | -770 | 1.359 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 585 | -205 | 1.351 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 267 | -151 | 1.566 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 345 | -103 | 1.299 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 598 | -513 | 1.858 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 391 | -248 | 1.635 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 309 | -324 | 2.048 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 514 | -304 | 1.592 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 312 | -213 | 1.684 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 197 | -190 | 1.961 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 707 | -387 | 1.547 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 763 | -331 | 1.434 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 2388 | 839 | 0.649 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -450 | -773 | -0.717 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 86 | -74 | 1.860 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 663 | -155 | 1.233 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -1008 | -1602 | -0.590 | |
SeO | Selenium monoxide | 1 | Σ | 906 | 1501 | 596 | 0.603 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 378 | -78 | 1.206 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 1711 | 573 | 0.665 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 639 | -416 | 1.651 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 288 | -78 | 1.269 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 435 | -96 | 1.220 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 558 | -125 | 1.224 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1208 | -293 | 1.243 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 974 | -247 | 1.253 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 446 | -150 | 1.337 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 674 | -169 | 1.250 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 447 | -130 | 1.290 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 576 | -140 | 1.243 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1200 | 360 | 0.700 | |
SCN | thiocyanato radical | 2 | Σ | 762 | 612 | -150 | 1.246 | |
SCN | thiocyanato radical | 3 | Π | 376 | 301 | -75 | 1.250 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 341 | -98 | 1.288 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 333 | -124 | 1.372 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 561 | -288 | 1.513 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 1467 | -454 | 1.310 | |
NCO | isocyanato radical | 3 | Π | 535 | 424 | -111 | 1.262 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 469 | -251 | 1.534 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 369 | -171 | 1.465 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 654 | 339 | 0.482 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 664 | -499 | 1.752 | |
ClONO | chlorine nitrite | 2 | A' | 858 | 707 | -151 | 1.213 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 333 | -73 | 1.218 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 185 | -85 | 1.462 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 797 | -690 | 1.866 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 142 | -70 | 1.494 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1065 | -231 | 1.217 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 838 | -259 | 1.309 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 600 | -160 | 1.267 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 417 | -121 | 1.291 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 1683 | 481 | 0.714 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 727 | -283 | 1.389 |