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Calculated Frequencies for HCOOH (Formic acid) 1A' Cs

19 07 18 15 43
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) INChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 9.


Click on an entry for details.
An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical AM1 freqR
PM3 freqR
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G3MP2 freq
G4 freq
CBS-Q freq
molecular mechanics DREIDING freq

Methods with standard basis sets
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freq     freq freqR freqR
density functional LSDA freq freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq              
BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR   freqR freqR   freq       freqR freqR
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR   freqR freqR   freq       freqR freqR
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freq     freq 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   freq       freqR freqR
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR   freqR freqR   freq       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 freq freqR freqR freqR   freqR freqR   freq     freq 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR dnf freq     freq freqR freqR
MP2=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR freqR freqR freqR freqR       freq freqR freqR
MP3         freq   freq       freq   freq freq freq                    
MP3=FULL   freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq              
MP4   freq     freq       freq   freq   freq freq freq   freq freq              
MP4=FULL   freq     freq       freq   freq     freq freq   freq freq              
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                    
CISD   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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ 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          
QCISD(T)         freq     freq     freq   freq freq freq   freq freq              
QCISD(T)=FULL         freq   freq       freq     freq freq freq freq freq              
QCISD(TQ)         freq   freq             freq   dnf freq dnf              
QCISD(TQ)=FULL         freq   freq       dnf     freq dnf   freq dnf              
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq              
CCSD         freq         freq freq   freq freq freq   freq freq              
CCSD=FULL         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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF freq freqR freqR freqR freqR freqR     freqR
density functional BLYP                 freqR
B1B95 freq freq             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
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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