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
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 | 339 | 139 | 0.590 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.235 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.234 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.493 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 829 | -322 | 1.388 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3018 | 2747 | 0.090 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 304 | -73 | 1.241 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 119 | -69 | 1.586 | |
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 | 47 | -28 | 1.589 |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 874 | -237 | 1.272 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -34 | -82 | -1.421 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 47 | -193 | 5.073 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1042 | -349 | 1.335 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 323 | 120 | 0.629 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3424 | 824 | 0.759 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.279 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 787 | -197 | 1.250 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 87 | -75 | 1.868 | |
C3H6O | Oxetane | 12 | A2 | 986 | 800 | -186 | 1.233 | |
C3H6O | Oxetane | 18 | B1 | 90 | -63 | -153 | -1.431 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 139 | 78 | 0.437 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 42 | -182 | 5.305 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.721 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.295 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.259 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.596 |
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 | 142 | -308 | 3.163 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.286 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.666 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.340 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 126 | -44 | 1.351 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 482 | -124 | 1.257 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 427 | 193 | 0.548 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 875 | -261 | 1.298 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 166 | -98 | 1.594 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 109 | -249 | 3.288 |
HCCN | cyanomethylene | 5 | Π | 129 | -179 | -308 | -0.721 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 280 | 90 | 0.679 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.285 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 266 | -136 | 1.513 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 245 | -88 | 1.358 | |
HClO4 | perchloric acid | 12 | A" | 191 | 127 | -64 | 1.510 | |
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 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.490 | |
HSSSH | trisulfane | 5 | A' | 240 | 195 | -45 | 1.234 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 693 | -262 | 1.378 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 470 | -163 | 1.347 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1897 | -1052 | 1.555 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2067 | -872 | 1.422 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 490 | 222 | 0.547 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 316 | 115 | 0.637 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 635 | -192 | 1.302 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 608 | -177 | 1.292 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 191 | -368 | 2.925 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.637 | |
B2H6 | Diborane | 14 | B2u | 369 | 262 | -106 | 1.405 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 764 | -272 | 1.357 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 490 | -110 | 1.223 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1010 | -399 | 1.394 | |
H2OH2O | water dimer | 6 | A' | 311 | 585 | 274 | 0.531 | |
H2OH2O | water dimer | 7 | A' | 143 | 327 | 184 | 0.437 | |
H2OH2O | water dimer | 10 | A" | 523 | 785 | 262 | 0.666 | |
H2OH2O | water dimer | 11 | A" | 108 | 205 | 97 | 0.527 | |
H2OH2O | water dimer | 12 | A" | 88 | -206 | -294 | -0.428 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 244 | -132 | 1.540 | |
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 | 594 | 279 | 0.531 | |
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 | 1047 | -249 | 1.237 |