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
PBEPBEultrafine/aug-cc-pVTZ
Calculated values were scaled by 0.9888.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 286 | 86 | 0.699 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 191 | -71 | 1.375 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 231 | -57 | 1.249 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 112 | -60 | 1.536 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.228 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.267 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.251 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.534 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.416 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2924 | 1463 | 0.500 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 225 | -52 | 1.233 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.720 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.648 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C3H6O | Oxetane | 12 | A2 | 986 | 801 | -185 | 1.231 | |
C3H6O | Oxetane | 18 | B1 | 90 | -42 | -132 | -2.128 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 989 | -239 | 1.242 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -184 | -408 | -1.220 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 202 | -46 | 1.227 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2430 | 4.748 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.315 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.352 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 293 | -157 | 1.534 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.329 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 570 | -177 | 1.311 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -272 | -644 | -1.364 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 397 | 163 | 0.589 |
HCCN | cyanomethylene | 5 | Π | 129 | -243 | -371 | -0.531 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 217 | -185 | 1.856 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1125 | -666 | 1.592 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 260 | -68 | 1.263 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 333 | -85 | 1.255 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 842 | -262 | 1.311 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 189 | -76 | 1.399 | |
C3 | carbon trimer | 3 | Πu | 63 | -63 | -126 | -1.013 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 206 | -117 | 1.569 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 570 | 289 | 0.493 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1559 | -624 | 1.400 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2158 | 557 | 0.742 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 693 | -169 | 1.244 | |
HSSSH | trisulfane | 5 | A' | 240 | 193 | -47 | 1.246 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 156 | -34 | 1.216 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 614 | -195 | 1.318 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 934 | -211 | 1.226 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 645 | -182 | 1.282 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.366 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.622 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.623 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.677 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 367 | -80 | 1.218 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 100 | -31 | 1.313 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.277 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1009 | -400 | 1.396 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 472 | 164 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 284 | -208 | 1.734 | |
H2OH2O | water dimer | 8 | A' | 103 | 162 | 59 | 0.634 | |
H2OH2O | water dimer | 11 | A" | 108 | 161 | 53 | 0.672 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.680 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 247 | -128 | 1.519 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 101 | 53 | 0.474 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 260 | -59 | 1.227 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 335 | -77 | 1.231 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 321 | -168 | 1.523 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2955 | 747 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2178 | 557 | 0.744 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.475 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.593 | |
ONNO | NO dimer | 2 | A1 | 239 | 386 | 147 | 0.620 | |
ONNO | NO dimer | 3 | A1 | 135 | 265 | 131 | 0.507 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.517 |
ONNO | NO dimer | 6 | B2 | 429 | 666 | 237 | 0.645 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 70 | -30 | 1.433 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 287 | -119 | 1.417 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 151 | -119 | 1.788 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 164 | -48 | 1.293 |