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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(2df,p)
Calculated values were scaled by 0.9897.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.619 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 187 | -75 | 1.398 | |
C2H2 | Acetylene | 4 | Πg | 612 | 477 | -135 | 1.282 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 110 | -62 | 1.563 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.535 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3020 | 2749 | 0.090 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 322 | -71 | 1.221 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 236 | -53 | 1.223 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.956 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 88 | 27 | 0.690 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -277 | -501 | -0.809 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2418 | 4.661 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -149 | -599 | -3.028 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 570 | -177 | 1.309 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 466 | -140 | 1.300 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 116 | -286 | 3.461 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 101 | -91 | 1.896 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 296 | 89 | 0.698 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 334 | -84 | 1.250 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 848 | -256 | 1.301 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 189 | -76 | 1.405 | |
C3 | carbon trimer | 3 | Πu | 63 | 98 | 34 | 0.648 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 199 | -124 | 1.624 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 577 | 296 | 0.487 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 155 | -35 | 1.228 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1264 | -317 | 1.251 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 360 | -87 | 1.243 | |
B2H6 | Diborane | 14 | B2u | 369 | 296 | -73 | 1.245 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 589 | 349 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.350 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 468 | -132 | 1.283 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1012 | -397 | 1.392 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.642 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.724 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.386 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 314 | -175 | 1.557 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2193 | 572 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 320 | -170 | 1.530 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -297 | 1.598 | |
ONNO | NO dimer | 2 | A1 | 239 | 390 | 150 | 0.614 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 163 | 0.452 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 241 | 124 | 0.484 |
ONNO | NO dimer | 6 | B2 | 429 | 671 | 242 | 0.639 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 53 | -47 | 1.876 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 102 | -110 | 2.077 |