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Calculated Frequencies for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-) 1A C1

19 07 18 15 43
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 INChIKey=ROSSIHMZZJOVOU-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
composite G4 freq
CBS-Q 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 daug-cc-pVTZ
hartree fock HF 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    
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    
B3LYP 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    
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq freq    
M06-2X     freq                            
PBEPBE freq freq freq freq freq freq freq freq freq freq freq   freq freq freq    
PBEPBEultrafine         freq                        
HSEh1PBE   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  
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        
MP2=FULL         freq freq freq freq freq                
MP3         freq                        
MP3=FULL         freq   freq                    
B2PLYP                           freq      
B2PLYP=FULLultrafine         dnf                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD           freq freq   freq                
Coupled Cluster CCD         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 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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