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Calculated Frequencies for H3PO4 (Phosphoric Acid) 1A C3

19 07 18 15 43
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) INChIKey=NBIIXXVUZAFLBC-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
semi-empirical PM6 freq2
composite G2 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq freq2 freq freq freq freq freq freq freq freq   freq freq freq freq   freq
density functional LSDA freq2   freq freq freq freq freq freq freq freq   freq freq freq freq    
BLYP freq2 freq2 freq freq freq freq freq freq freq freq   freq freq freq      
B1B95 freq   freq freq freq freq freq freq freq freq   freq freq freq freq    
B3LYP freq freq2 freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B3LYPultrafine         freq                     freq  
B3PW91 freq freq2 freq freq freq freq freq freq freq freq   freq freq freq      
mPW1PW91 freq freq2 freq freq freq freq freq freq freq freq   freq freq freq freq    
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq freq    
PBEPBE freq2 freq2 freq freq freq freq freq freq freq freq   freq freq freq freq    
HSEh1PBE freq2 freq2 freq freq freq freq   freq freq freq   freq freq freq freq    
TPSSh         freq   freq     freq       freq      
wB97X-D     freq   freq   freq   freq     freq freq freq   freq  
B97D3   freq2     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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq2 freq2 freq freq freq freq freq freq freq freq   freq freq freq freq    
MP2=FULL freq2 freq2 freq freq freq freq freq freq freq freq   freq freq freq freq    
MP3         freq                        
MP3=FULL         freq   freq                    
MP4   freq2     freq                        
B2PLYP=FULLultrafine         freqR               freqR freqR   freq  
Configuration interaction CID   freq2 freq freq freq     freq                  
CISD   freq2 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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq2 freq freq freq freq freq freq freq freq   freq freq freq freq    
QCISD(T)         freq               freq dnf      
Coupled Cluster CCD   freq2 freq freq freq freq freq freq freq freq   freq freq freq freq    
CCSD         freq               freq freq      
CCSD(T)         freq             freq freq        
CCSD(T)=FULL         freq               freq 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ 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 freq freq freq freq freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq freq freq freq freq     freq
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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