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
B2PLYP=FULLultrafine/aug-cc-pVDZ
Calculated values were scaled by 0.9623.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 295 | 95 | 0.679 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 182 | -80 | 1.436 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.373 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.514 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3007 | 2736 | 0.090 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.569 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 980 | -411 | 1.419 | |
C3H6O | Oxetane | 18 | B1 | 90 | -37 | -127 | -2.431 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 982 | -246 | 1.251 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -57 | -118 | -1.077 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -205 | -429 | -1.095 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2419 | 4.669 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 733 | -263 | 1.358 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 284 | -166 | 1.582 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 261 | -76 | 1.289 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 265 | -85 | 1.323 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.260 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -106 | -477 | -3.521 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 124 | -278 | 3.247 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.300 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 199 | -66 | 1.330 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 522 | 242 | 0.537 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -131 | -328 | -1.497 | |
C3 | carbon trimer | 3 | Πu | 63 | -80 | -143 | -0.793 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 151 | -172 | 2.135 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 540 | 259 | 0.520 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2169 | 568 | 0.738 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 612 | -197 | 1.321 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.317 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 38491 | 37642 | 0.022 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 457 | 149 | 0.673 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.788 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 253 | -66 | 1.259 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 320 | -92 | 1.286 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.396 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2986 | 778 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2144 | 523 | 0.756 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.461 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.544 | |
ONNO | NO dimer | 2 | A1 | 239 | 345 | 105 | 0.694 | |
ONNO | NO dimer | 3 | A1 | 135 | 287 | 153 | 0.468 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.494 |
ONNO | NO dimer | 6 | B2 | 429 | 654 | 225 | 0.656 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 79 | -21 | 1.272 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 323 | -83 | 1.256 |