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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
LSDA/6-31G*
Calculated values were scaled by 0.9813.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 349 | 149 | 0.573 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.237 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 212 | -50 | 1.234 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -793 | -877 | -0.106 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 199 | -77 | 1.384 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.233 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.489 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 833 | -318 | 1.381 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3016 | 2745 | 0.090 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 306 | -71 | 1.234 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 119 | -69 | 1.577 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 228 | -61 | 1.269 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.820 | |
KCN | Potassium cyanide | 3 | A' | 139 | 201 | 62 | 0.691 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 48 | -27 | 1.576 |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 887 | -224 | 1.253 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 26 | -22 | 1.818 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 69 | -171 | 3.460 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1047 | -344 | 1.329 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 323 | 120 | 0.628 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3420 | 820 | 0.760 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 790 | -194 | 1.246 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 86 | -76 | 1.875 | |
C3H6O | Oxetane | 12 | A2 | 986 | 805 | -181 | 1.225 | |
C3H6O | Oxetane | 18 | B1 | 90 | -62 | -152 | -1.453 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 139 | 78 | 0.437 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -69 | -293 | -3.248 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 654 | -2425 | 4.710 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.299 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 181 | -46 | 1.255 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 71 | -46 | 1.644 |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.339 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 166 | -104 | 1.627 | |
C6H8 | (E)-hexa-1,3,5-triene | 36 | Bu | 170 | 136 | -34 | 1.252 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 117 | -333 | 3.854 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.286 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.660 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.339 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -342 | -713 | -1.088 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.269 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 476 | -131 | 1.275 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 879 | -257 | 1.293 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 166 | -98 | 1.590 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 109 | -249 | 3.291 |
HCCN | cyanomethylene | 5 | Π | 129 | -207 | -336 | -0.623 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 284 | 94 | 0.668 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.289 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 252 | -150 | 1.596 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 245 | -88 | 1.358 | |
HClO4 | perchloric acid | 12 | A" | 191 | 151 | -40 | 1.268 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1225 | -566 | 1.462 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 134 | -31 | 1.232 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 177 | -51 | 1.290 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 19 | -101 | 6.250 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 335 | -83 | 1.249 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 151 | 88 | 0.417 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 307 | -80 | 1.260 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 192 | 83 | 0.567 | |
C3 | carbon trimer | 3 | Πu | 63 | 138 | 75 | 0.458 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1155 | 405 | 0.650 | |
HSSSH | trisulfane | 5 | A' | 240 | 195 | -45 | 1.233 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 490 | -142 | 1.291 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2171 | -778 | 1.358 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2410 | -528 | 1.219 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 393 | 125 | 0.681 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 316 | 115 | 0.637 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.283 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 610 | -175 | 1.288 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 194 | -365 | 2.878 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.661 | |
B2H6 | Diborane | 14 | B2u | 369 | 258 | -111 | 1.431 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 762 | -274 | 1.360 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.373 | |
H2OH2O | water dimer | 6 | A' | 311 | 612 | 301 | 0.508 | |
H2OH2O | water dimer | 7 | A' | 143 | 341 | 198 | 0.419 | |
H2OH2O | water dimer | 10 | A" | 523 | 806 | 283 | 0.649 | |
H2OH2O | water dimer | 11 | A" | 108 | 207 | 99 | 0.522 | |
H2OH2O | water dimer | 12 | A" | 88 | -196 | -284 | -0.448 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 244 | -131 | 1.539 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 119 | 71 | 0.403 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 181 | -43 | 1.239 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 593 | 278 | 0.532 | |
ONNO | NO dimer | 2 | A1 | 239 | 412 | 172 | 0.581 | |
ONNO | NO dimer | 3 | A1 | 135 | 331 | 196 | 0.406 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 250 | 133 | 0.468 |
ONNO | NO dimer | 6 | B2 | 429 | 703 | 274 | 0.610 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 185 | -85 | 1.462 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -116 | -328 | -1.829 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1050 | -246 | 1.234 |