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
PBE1PBE/6-31G(2df,p)
Calculated values were scaled by 0.957.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 311 | 111 | 0.643 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.309 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 162 | -126 | 1.779 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.364 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.550 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3002 | 2731 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.678 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.179 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1018 | -373 | 1.366 | |
C3H6O | Oxetane | 18 | B1 | 90 | 48 | -42 | 1.860 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 177 | -48 | 1.269 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 673 | -2406 | 4.575 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.284 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -54 | -504 | -8.315 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.310 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.697 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.316 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 587 | -160 | 1.273 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 450 | -157 | 1.349 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 415 | 181 | 0.563 |
HCCN | cyanomethylene | 5 | Π | 129 | -245 | -374 | -0.526 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.652 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 111 | -291 | 3.635 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 703 | -1088 | 2.548 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 108 | -84 | 1.781 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 789 | -314 | 1.398 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 439 | 159 | 0.638 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 160 | 48 | 0.699 | |
C3 | carbon trimer | 3 | Πu | 63 | 115 | 52 | 0.552 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 602 | 321 | 0.467 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1554 | -629 | 1.404 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2150 | 549 | 0.745 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 637 | -190 | 1.298 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.378 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 195 | -364 | 2.871 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.671 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 593 | 353 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.276 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1019 | -390 | 1.383 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 493 | 185 | 0.625 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.658 | |
H2OH2O | water dimer | 7 | A' | 143 | 213 | 70 | 0.672 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.684 | |
H2OH2O | water dimer | 11 | A" | 108 | 166 | 58 | 0.652 | |
H2OH2O | water dimer | 12 | A" | 88 | 23 | -65 | 3.910 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.448 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 91 | 43 | 0.524 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.373 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 295 | -194 | 1.656 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2245 | 624 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 325 | -165 | 1.509 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.613 | |
ONNO | NO dimer | 2 | A1 | 239 | 408 | 169 | 0.586 | |
ONNO | NO dimer | 3 | A1 | 135 | 326 | 192 | 0.412 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 236 | 119 | 0.496 |
ONNO | NO dimer | 6 | B2 | 429 | 733 | 304 | 0.586 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 73 | -27 | 1.370 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 131 | -81 | 1.618 |