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
HSEh1PBE/6-31G(2df,p)
Calculated values were scaled by 0.9577.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 312 | 112 | 0.642 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.309 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 167 | -122 | 1.732 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.371 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.542 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3001 | 2730 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.667 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.510 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 176 | 117 | 0.335 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.185 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
C3H6O | Oxetane | 18 | B1 | 90 | 46 | -43 | 1.936 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 177 | -47 | 1.265 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.569 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.280 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.334 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -67 | -517 | -6.667 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.310 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 206 | 62 | 0.699 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.314 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.277 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 455 | -151 | 1.332 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
HCCN | cyanomethylene | 5 | Π | 129 | -247 | -376 | -0.521 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.652 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 116 | -286 | 3.473 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 693 | -1098 | 2.584 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 108 | -84 | 1.783 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 790 | -314 | 1.398 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 437 | 157 | 0.641 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 162 | 51 | 0.688 | |
C3 | carbon trimer | 3 | Πu | 63 | 121 | 58 | 0.522 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 598 | 317 | 0.470 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1551 | -632 | 1.407 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2146 | 545 | 0.746 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 638 | -189 | 1.296 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.380 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 194 | -365 | 2.876 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.670 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 356 | -91 | 1.255 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 594 | 354 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.276 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1020 | -389 | 1.381 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.628 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.664 | |
H2OH2O | water dimer | 7 | A' | 143 | 216 | 73 | 0.662 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.684 | |
H2OH2O | water dimer | 11 | A" | 108 | 164 | 56 | 0.660 | |
H2OH2O | water dimer | 12 | A" | 88 | -26 | -114 | -3.399 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.453 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 91 | 44 | 0.523 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.374 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 282 | -207 | 1.735 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2244 | 623 | 0.722 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 326 | -164 | 1.503 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -301 | 1.612 | |
ONNO | NO dimer | 2 | A1 | 239 | 404 | 165 | 0.592 | |
ONNO | NO dimer | 3 | A1 | 135 | 325 | 190 | 0.414 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.491 |
ONNO | NO dimer | 6 | B2 | 429 | 727 | 298 | 0.590 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 73 | -27 | 1.367 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 130 | -82 | 1.625 |