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Calculated Frequencies for H2SO4 (Sulfuric acid) 1A C1

19 07 18 15 43
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) INChIKey=QAOWNCQODCNURD-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to modes 15, 15


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 PM6 freq
composite G4 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq freq
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq freq   freq      
BLYP freq freq freq 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 freq      
B3LYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq  
B3LYPultrafine         freq   freq             freq   freq        
B3PW91 freq   freq freq freq freq freq freq freq freq     freq freq freq   freq      
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq freq          
M06-2X     freq   freq           freqR           freq      
PBEPBE freq freq freq freq freq freq freq freq freq freq freq   freq freq freq          
PBEPBEultrafine         freq                              
PBE1PBE         freq                       freq      
HSEh1PBE   freq     freq   freq             freq     freq      
TPSSh         freq   freq     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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq   freq freq freq   freq freq freq   freq freq   freq  
MP2=FULL         freq freq freq freq freq     freq   freq     freq   freq  
MP3         freq                       freq      
MP3=FULL         freq   freq                          
MP4                                     freq  
MP4=FULL                                     freq  
B2PLYP         freq                 freq   freq        
B2PLYP=FULLultrafine         freqR               freqR freqR   freq   freq    
Configuration interaction CID         freq                              
CISD         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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq     freq freq freq   freq     freq freq freq     freq      
QCISD(T)         freq             freq freq freq            
Coupled Cluster CCD         freq             freq         freq   freq  
CCSD                       freq         freq      
CCSD=FULL                                 freq      
CCSD(T)         freq             freq freq freq         freq  
CCSD(T)=FULL         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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ 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 B1B95 freq freq              
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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