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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: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies |
semi-empirical | AM1 | freqR |
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PM3 | freqR | |
PM6 | freq | |
composite | G2 | freqR |
G3 | freqR | |
G3B3 | freq | |
G4 | freq | |
CBS-Q | freqR |
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 | ||
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hartree fock | HF | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR |
density functional | BLYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
B1B95 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
B3LYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |
B3LYPultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||
B3PW91 | freqR | freq | freq | freq | freq | freq | freq | freq | freqR | freqR | freqR | freqR | freq | freq | freqR | freqR | freqR | freqR | |||
mPW1PW91 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
M06-2X | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
PBEPBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
PBEPBEultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||
PBE1PBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
HSEh1PBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
TPSSh | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |
wB97X-D | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |
B97D3 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |
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 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR |
MP2=FULL | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |
B2PLYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
B2PLYP=FULL | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
B2PLYP=FULLultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
Configuration interaction | CID | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||
CISD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
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 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
QCISD(T) | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
QCISD(T)=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||
Coupled Cluster | CCD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
CCSD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
CCSD=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||
CCSD(T) | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
CCSD(T)=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||
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 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
density functional | BLYP | freqR | ||||||||
B1B95 | freqR | |||||||||
B3LYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
B3LYPultrafine | freqR | |||||||||
B3PW91 | freqR | |||||||||
mPW1PW91 | freqR | |||||||||
M06-2X | freqR | |||||||||
PBEPBE | freqR | |||||||||
PBEPBEultrafine | freqR | |||||||||
PBE1PBE | freqR | |||||||||
HSEh1PBE | freqR | |||||||||
TPSSh | freqR | |||||||||
wB97X-D | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
B97D3 | freqR | |||||||||
Moller Plesset perturbation | MP2 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
MP2=FULL | freqR | |||||||||
B2PLYP | freqR | |||||||||
B2PLYP=FULL | freqR | |||||||||
B2PLYP=FULLultrafine | freqR | |||||||||
Configuration interaction | CID | freq | ||||||||
CISD | freq | |||||||||
Quadratic configuration interaction | QCISD | freq | ||||||||
QCISD(T) | freq | |||||||||
QCISD(T)=FULL | freq | |||||||||
Coupled Cluster | CCD | freq | ||||||||
CCSD | freq | |||||||||
CCSD=FULL | freq | |||||||||
CCSD(T) | freq | |||||||||
CCSD(T)=FULL | freq |
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