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
TPSSh/cc-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 301 | 101 | 0.665 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 124 | -48 | 1.384 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.494 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 837 | -314 | 1.376 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3083 | 2812 | 0.088 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 49 | -12 | 1.256 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -61 | -285 | -3.654 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 686 | -2393 | 4.486 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 176 | -274 | 2.550 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 595 | -152 | 1.255 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 95 | -307 | 4.229 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 826 | -278 | 1.337 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 203 | -62 | 1.306 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 411 | 131 | 0.682 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 92 | -20 | 1.218 | |
C3 | carbon trimer | 3 | Πu | 63 | 46 | -17 | 1.380 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 602 | 321 | 0.467 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1629 | -554 | 1.340 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2254 | 653 | 0.710 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 154 | -36 | 1.236 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 657 | -152 | 1.231 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 493 | 185 | 0.625 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.626 | |
H2OH2O | water dimer | 8 | A' | 103 | 169 | 66 | 0.610 | |
H2OH2O | water dimer | 11 | A" | 108 | 159 | 51 | 0.677 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 401 | -139 | 1.348 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3063 | 855 | 0.721 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2270 | 649 | 0.714 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.453 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -284 | 1.558 | |
ONNO | NO dimer | 2 | A1 | 239 | 416 | 176 | 0.576 | |
ONNO | NO dimer | 3 | A1 | 135 | 297 | 162 | 0.453 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.483 |
ONNO | NO dimer | 6 | B2 | 429 | 711 | 282 | 0.604 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 82 | -18 | 1.218 |