| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies | |
Calculated internal rotation data available. Internal rotation corresponds to mode 3.
| semi-empirical | AM1 | freq |
|---|---|---|
| composite | G2 | freq |
| G3 | freq | |
| G3B3 | freq2 | |
| G3MP2 | freq | |
| G4 | freq2 | |
| CBS-Q | freq | |
| molecular mechanics | DREIDING | freq |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | ||
| density functional | B1B95 | freq | ||||||||
| B3LYP | freq | freq | freq | freq | freq | |||||
| PBEPBE | freq2 | |||||||||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq |
| Browse | |
|---|---|
| Previous | Next |