![]() |
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 |
semi-empirical | AM1 | freqR |
---|---|---|
PM3 | freqR | |
PM6 | freq4 | |
composite | G2 | freq1R |
G3 | freq1R | |
G3B3 | freq1 | |
G4 | freq1 | |
CBS-Q | freq1R |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq1R | freq1R | freqR | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR |
density functional | BLYP | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | ||
B1B95 | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
B3LYP | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |
B3LYPultrafine | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||||||
B3PW91 | freq1R | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1R | freq1R | freq1R | freq1R | freq1 | freq1 | freq1R | freq1R | freq1R | freq1R | |||
mPW1PW91 | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
M06-2X | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
PBEPBE | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
PBEPBEultrafine | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||||||
PBE1PBE | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
HSEh1PBE | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
TPSSh | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |
wB97X-D | freq1R | freqR | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |
B97D3 | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R |
MP2=FULL | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freqR | freqR | freq1R | freqR | |
B2PLYP | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
B2PLYP=FULL | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
B2PLYP=FULLultrafine | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
Configuration interaction | CID | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||
CISD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
QCISD(T) | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
QCISD(T)=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
Coupled Cluster | CCD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
CCSD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | |||||
CCSD=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq | ||||||||||
CCSD(T) | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
CCSD(T)=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq1R | freq1R | freq1R | freq1R | freqR | freq1R | freqR | ||
density functional | BLYP | freq1R | ||||||||
B1B95 | freq1R | |||||||||
B3LYP | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | |||
B3LYPultrafine | freq1R | |||||||||
B3PW91 | freq1R | |||||||||
mPW1PW91 | freq1R | |||||||||
M06-2X | freq1R | |||||||||
PBEPBE | freq1R | |||||||||
PBEPBEultrafine | freq1R | |||||||||
PBE1PBE | freq1R | |||||||||
HSEh1PBE | freq1R | |||||||||
TPSSh | freq1R | |||||||||
wB97X-D | freq1R | freq1R | freq1R | freq1R | freqR | freq1R | freq1R | |||
B97D3 | freq1R | |||||||||
Moller Plesset perturbation | MP2 | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | ||
MP2=FULL | freq1R | |||||||||
B2PLYP | freq1R | |||||||||
B2PLYP=FULL | freq1R | |||||||||
B2PLYP=FULLultrafine | freq1R | |||||||||
Configuration interaction | CID | freq1 | ||||||||
CISD | freq1 | |||||||||
Quadratic configuration interaction | QCISD | freq1 | ||||||||
QCISD(T) | freq1 | |||||||||
QCISD(T)=FULL | freq1 | |||||||||
Coupled Cluster | CCD | freq1 | ||||||||
CCSD | freq1 | |||||||||
CCSD=FULL | freq1 | |||||||||
CCSD(T) | freq1 | |||||||||
CCSD(T)=FULL | freq1 |
Browse | |
---|---|
Previous | Next |