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Calculated Frequencies for CH3CSCH3 (Thioacetone) 1A1 C2v

19 07 18 15 43
InChI=1S/C3H6S/c1-3(2)4/h1-2H3 INChIKey=JTNXQVCPQMQLHK-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 AM1 freq
PM3 freq
PM6 freq1
composite G2 freq
G3 freq
G3B3 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 freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq
density functional LSDA freq   freq freq freq freq freq freq1 freq freq   freq1 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 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 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  
PBEPBEultrafine         freq               freq freq freq freq  
PBE1PBE 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   freq1   freq1   freq1     freq1 freq1 freq1   freq1  
B97D3   freq     freq   freq1   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 freq freq freq freq freq freq freq freq freq freq   freq1 freq freq freq freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq   freq1 freq freq freq freq  
MP3         freq                        
MP3=FULL         freq   freq                    
MP4   freq     freq       freq1     freq1 freq freq freq    
MP4=FULL   freq     freq       freq1       freq freq freq    
B2PLYP=FULLultrafine         freqR               freqR freqR   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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq   freq1 freq freq freq freq  
QCISD(T)         freq             freq1 freq freq freq    
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
CCSD         freq             freq1 freq freq freq    
CCSD=FULL         freq             freq1 freq   freq    
CCSD(T)         freq             freq1 freq   freq    
CCSD(T)=FULL         freq             freq1     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

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 freq1 freq freq1 freq1     freq
density functional B3LYP freq freq freq freq freq1 freq1     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq freq1 freq1 freq1 freq1     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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