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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
B2PLYP=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9594.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.295 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 211 | -78 | 1.370 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.311 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.516 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2987 | 2716 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.706 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.542 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.404 | |
C3H6O | Oxetane | 18 | B1 | 90 | -47 | -137 | -1.893 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -71 | -295 | -3.167 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2410 | 4.601 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.300 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 299 | -151 | 1.507 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.281 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 581 | -166 | 1.285 | |
CH3CHCH3 | Isopropyl radical | 5 | A' | 1468 | 3075 | 1607 | 0.477 | |
CH3CHCH3 | Isopropyl radical | 6 | A' | 1440 | 2990 | 1550 | 0.482 | |
CH3CHCH3 | Isopropyl radical | 12 | A' | 364 | 861 | 497 | 0.423 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 405 | 171 | 0.578 |
HCCN | cyanomethylene | 5 | Π | 129 | -296 | -425 | -0.435 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 146 | -256 | 2.762 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1112 | -679 | 1.611 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 210 | -55 | 1.262 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 496 | 216 | 0.565 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 154 | -43 | 1.279 | |
C3 | carbon trimer | 3 | Πu | 63 | 135 | 72 | 0.470 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 557 | 276 | 0.505 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1572 | -611 | 1.389 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2175 | 574 | 0.736 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 626 | -183 | 1.292 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.261 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 551 | -234 | 1.424 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.650 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.643 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 349 | 113 | 0.676 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.318 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.296 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1048 | -361 | 1.345 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.714 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.681 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.699 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.378 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2156 | 535 | 0.752 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.449 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -281 | 1.549 | |
ONNO | NO dimer | 2 | A1 | 239 | 353 | 114 | 0.678 | |
ONNO | NO dimer | 3 | A1 | 135 | 286 | 151 | 0.471 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
ONNO | NO dimer | 6 | B2 | 429 | 664 | 235 | 0.646 |