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Calculated Frequencies for SO2F2 (Sulfuryl fluoride) 1A1 C2v

19 07 18 15 43
InChI=1S/F2O2S/c1-5(2,3)4 INChIKey=OBTWBSRJZRCYQV-UHFFFAOYSA-N


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 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 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              
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        
B3LYPultrafine         freq                       freq        
B3PW91 freq 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   freq freq        
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq   freq freq        
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq        
HSEh1PBE freq freq freq 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   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z aug-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 freq   freq freq freq   freq freq        
MP3         freq                                
MP3=FULL         freq   freq                            
MP4   freq     freq       freq         freq              
B2PLYP         freq         freq       freq     freq        
B2PLYP=FULLultrafine         freqR               freqR freqR     freq   freq freq  
Configuration interaction CID   freq freq freq freq     freq                          
CISD   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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq dnf   freq freq freq   freq dnf        
QCISD(T)         freq             freq freq freq   freq          
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq   freq freq        
CCSD         freq         freq     freq freq     freq        
CCSD=FULL         freq         freq       freq     freq        
CCSD(T)         freq             freq freq freq   freq   dnf      
CCSD(T)=FULL         freq             freq freq freq dnf freq 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z aug-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 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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