![]() |
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
B97D3/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 307 | 107 | 0.652 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 265 | -61 | 1.230 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 322 | -74 | 1.230 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 186 | -76 | 1.409 | |
C2H2 | Acetylene | 4 | Πg | 612 | 490 | -122 | 1.248 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 689 | -148 | 1.215 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.415 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.254 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.265 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 76 | -15 | 1.201 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 422 | -1020 | 3.420 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3051 | 2780 | 0.089 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 25 | -35 | 2.420 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 199 | -44 | 1.224 | |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 123 | -26 | 1.209 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.422 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 63 | -27 | 1.423 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -45 | -106 | -1.348 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -286 | -511 | -0.782 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 656 | -2422 | 4.690 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 747 | -249 | 1.334 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 237 | -213 | 1.896 | |
CH2ClCCCl | 1,3-dichloropropyne | 10 | A' | 89 | 72 | -17 | 1.233 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 240 | -97 | 1.404 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.302 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 444 | -89 | 1.200 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 351 | -78 | 1.221 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 129 | -273 | 3.120 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 435 | -143 | 1.328 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 429 | -103 | 1.240 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 184 | -44 | 1.242 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 283 | -70 | 1.247 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 502 | -140 | 1.278 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 316 | -102 | 1.324 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 828 | -276 | 1.334 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 179 | -86 | 1.482 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -100 | -296 | -1.968 | |
C3 | carbon trimer | 3 | Πu | 63 | -132 | -196 | -0.480 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 72 | -251 | 4.489 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 128 | -32 | 1.253 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 559 | 278 | 0.503 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 202 | -48 | 1.235 | |
Br3- | tribromide anion | 2 | Σu | 214 | 178 | -36 | 1.205 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 604 | -205 | 1.339 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 358 | -89 | 1.250 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 101 | -30 | 1.300 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.332 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 476 | -124 | 1.261 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1036 | -373 | 1.360 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 454 | 146 | 0.678 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.789 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 343 | -146 | 1.426 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3013 | 805 | 0.733 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2208 | 587 | 0.734 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.437 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -290 | 1.578 | |
ONNO | NO dimer | 2 | A1 | 239 | 392 | 153 | 0.611 | |
ONNO | NO dimer | 3 | A1 | 135 | 267 | 133 | 0.503 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.518 |
ONNO | NO dimer | 6 | B2 | 429 | 657 | 228 | 0.653 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 48 | -52 | 2.090 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 341 | -77 | 1.228 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 148 | -64 | 1.428 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 231 | -69 | 1.296 |