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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
PBEPBEultrafine/6-31G**
Calculated values were scaled by 0.9863.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 336 | 136 | 0.595 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.237 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.300 | |
C2H2 | Acetylene | 4 | Πg | 612 | 481 | -131 | 1.273 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 104 | -68 | 1.660 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.253 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.525 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3018 | 2747 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.675 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 321 | -72 | 1.224 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 236 | -53 | 1.225 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.245 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 60 | -15 | 1.258 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1015 | -376 | 1.370 | |
C3H6O | Oxetane | 12 | A2 | 986 | 810 | -176 | 1.217 | |
C3H6O | Oxetane | 18 | B1 | 90 | 21 | -69 | 4.219 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.493 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -217 | -441 | -1.032 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2422 | 4.687 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 266 | -60 | 1.228 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -123 | -573 | -3.652 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 251 | -86 | 1.340 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 160 | -35 | 1.219 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.287 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 576 | -171 | 1.297 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 522 | -128 | 1.244 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -530 | -901 | -0.702 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 459 | -147 | 1.320 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 437 | 203 | 0.535 |
HCCN | cyanomethylene | 5 | Π | 129 | -292 | -421 | -0.441 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.639 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 139 | -263 | 2.901 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 172 | -56 | 1.325 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 346 | 139 | 0.598 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 257 | -71 | 1.275 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 355 | -87 | 1.246 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 517 | -125 | 1.243 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 320 | -98 | 1.305 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 853 | -251 | 1.294 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.410 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 178 | 69 | 0.613 | |
C3 | carbon trimer | 3 | Πu | 63 | 109 | 46 | 0.580 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.531 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1167 | 417 | 0.643 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 524 | -129 | 1.246 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2170 | 569 | 0.738 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 693 | -169 | 1.243 | |
HSSSH | trisulfane | 5 | A' | 240 | 193 | -47 | 1.245 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1269 | -312 | 1.246 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 646 | -181 | 1.279 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 574 | -211 | 1.367 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.631 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 409 | -253 | 1.618 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 352 | 116 | 0.670 | |
B2H6 | Diborane | 14 | B2u | 369 | 300 | -68 | 1.227 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.353 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.275 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1025 | -384 | 1.374 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.654 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.758 | |
H2OH2O | water dimer | 6 | A' | 311 | 475 | 164 | 0.655 | |
H2OH2O | water dimer | 7 | A' | 143 | 236 | 93 | 0.605 | |
H2OH2O | water dimer | 11 | A" | 108 | 186 | 78 | 0.581 | |
H2OH2O | water dimer | 12 | A" | 88 | -118 | -206 | -0.745 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 171 | -53 | 1.310 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.394 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 169 | -320 | 2.887 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 323 | -167 | 1.519 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.588 | |
ONNO | NO dimer | 2 | A1 | 239 | 382 | 143 | 0.626 | |
ONNO | NO dimer | 3 | A1 | 135 | 291 | 157 | 0.462 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.494 |
ONNO | NO dimer | 6 | B2 | 429 | 661 | 232 | 0.649 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 310 | -96 | 1.309 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 159 | -111 | 1.703 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -88 | -300 | -2.418 |