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
PBE1PBE/aug-cc-pVDZ
Calculated values were scaled by 0.9616.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.669 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 191 | -71 | 1.373 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.369 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.513 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.403 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3013 | 2742 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.720 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.866 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 226 | -256 | 2.133 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1013 | -378 | 1.373 | |
C3H6O | Oxetane | 18 | B1 | 90 | 18 | -72 | 4.939 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -45 | -106 | -1.366 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 173 | -51 | 1.298 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 197 | -51 | 1.259 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2417 | 4.654 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.347 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 297 | -153 | 1.515 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 261 | -89 | 1.341 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 392 | 158 | 0.597 |
HCCN | cyanomethylene | 5 | Π | 129 | -328 | -457 | -0.393 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 203 | -199 | 1.982 | |
HClO4 | perchloric acid | 12 | A" | 191 | 133 | -58 | 1.440 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 634 | -1156 | 2.823 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 803 | -301 | 1.375 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 307 | -80 | 1.261 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.697 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -30 | -226 | -6.615 | |
C3 | carbon trimer | 3 | Πu | 63 | -118 | -182 | -0.536 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 224 | -99 | 1.441 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 590 | 309 | 0.476 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1546 | -637 | 1.412 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2140 | 539 | 0.748 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 624 | -185 | 1.297 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 636 | -191 | 1.301 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.377 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 203 | -356 | 2.752 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.673 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 260 | -67 | 1.259 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 356 | -91 | 1.254 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 767 | -269 | 1.350 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 469 | -131 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1011 | -398 | 1.394 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.640 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.713 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.670 | |
H2OH2O | water dimer | 11 | A" | 108 | 155 | 47 | 0.698 | |
H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.677 | |
F3- | trifluoride anion | 2 | Σu | 550 | 430 | -120 | 1.279 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 237 | -139 | 1.587 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 89 | 41 | 0.537 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.377 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 320 | -169 | 1.530 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2242 | 621 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 333 | -157 | 1.470 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.600 | |
ONNO | NO dimer | 2 | A1 | 239 | 408 | 169 | 0.586 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 178 | 0.431 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.534 |
ONNO | NO dimer | 6 | B2 | 429 | 733 | 304 | 0.586 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 54 | -46 | 1.846 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 169 | -43 | 1.254 |