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Calculated Frequencies for H2OHCOOH (Water formic acid dimer 1) 1A C1

19 07 18 15 43
InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H INChIKey=BGRYVUXAGIVYCH-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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
composite G2 freq
G3B3 freq
G4 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF   freq     freq   freq       freq freq freq       freq   freq
density functional BLYP         freq                            
B1B95 freq freq   freq freq freq freq     freq       freq freq freq   freq  
B3LYP   freq     freq   freq     freq   freq freq       freq    
B3LYPultrafine   freq     freq   freq         freq         freq    
M06-2X     freq   dnf           dnf                
PBEPBE   freq     freq   freq         freq         freq    
PBEPBEultrafine   freq     freq   freq         freq         freq    
HSEh1PBE   freq         freq               freq        
TPSSh         freq   freq1     freq         freq        
wB97X-D     freq   freq   freq   freq       freq freq freq   freq    
B97D3   freq     freq   freq   freq   freq   freq   freq   freq   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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   freq     freq   freq freq       freq freq            
MP3             freq                        
MP3=FULL         freq   freq                        
B2PLYP         freq                   freq        
B2PLYP=FULLultrafine         freqR                 freqR freqR   dnf    
Coupled Cluster CCSD(T)   dnf         dnf         dnf         dnf    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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
density functional B1B95 freq freq              
B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 freq

Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp_opt freq freq freq freq freq
density functional B3LYP_cp_opt freq freq freq freq freq
B3LYPultrafine_cp_opt freq freq freq freq freq
PBEPBE_cp_opt freq freq freq freq freq
PBEPBEultrafine_cp_opt freq freq freq freq freq
Moller Plesset perturbation MP2_cp_opt freq freq freq freq  
Coupled Cluster CCSD(T)_cp       dnf dnf
CCSD(T)_cp_opt dnf dnf dnf dnf dnf
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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