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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
HF/daug-cc-pVDZ
Calculated values were scaled by 0.912.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 288 | 88 | 0.694 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -86 | -147 | -0.712 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 530 | 306 | 0.423 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 395 | -211 | 1.535 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -309 | -711 | -1.303 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 413 | 148 | 0.642 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 49 | -33 | 1.675 |
GaO | Gallium monoxide | 1 | Σ | 755 | 555 | -200 | 1.360 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -315 | -511 | -0.623 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 506 | -185 | 1.367 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1516 | -667 | 1.440 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2099 | 498 | 0.763 | |
Br3- | tribromide anion | 2 | Σu | 214 | 88 | -126 | 2.434 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3065 | 513 | 0.833 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 398 | -174 | 1.439 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3297 | 492 | 0.851 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.376 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2340 | 719 | 0.693 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 348 | -142 | 1.408 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 419 | -374 | 1.893 | |
ONNO | NO dimer | 2 | A1 | 239 | 529 | 290 | 0.452 | |
ONNO | NO dimer | 3 | A1 | 135 | 392 | 257 | 0.343 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -87 | -204 | -1.337 |
ONNO | NO dimer | 6 | B2 | 429 | 885 | 455 | 0.485 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 671 | -339 | 1.505 |