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Calculated Frequencies for CH3S (thiomethoxy) 2A' C3v

19 07 18 15 43
InChI=1S/CH3S/c1-2/h1H3 INChIKey=QSLPNSWXUQHVLP-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 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 daug-cc-pVTZ
hartree fock HF   freq freq   freq freq freq freq   freq freq freq freq   freq     freq
density functional LSDA freq     freq freq     freq                    
BLYP   freq freq   freq freq freq                      
B3LYP   freq freq freq freq freq   freq   freq   freq freq   freq      
B3LYPultrafine                           freq   freq    
B3PW91   freq freq freq freq freq   freq   freq     freq          
mPW1PW91   freq     freq freq freq freq           freq        
M06-2X     freq1   freq           freqR              
PBEPBE                     freq              
PBEPBEultrafine         freq                          
PBE1PBE         freq                          
HSEh1PBE   freq1     freq   freq             freq        
TPSSh         freq   freq     freq       freq        
wB97X-D     freq1   freq1   freq1   freq1     freq1 freq1 freq1   freq1    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   freq freq   freq freq freq freq   freq   freq freq freq freq      
MP2=FULL   freq     freq freq freq           freq       freq  
MP3=FULL         freq   freq                      
MP4         freq                          
B2PLYP         freq                 freq        
B2PLYP=FULLultrafine         freqR               freqR freqR   freq    
Configuration interaction CID         freq     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 daug-cc-pVTZ
Quadratic configuration interaction QCISD         freq freq freq freq         freq          
Coupled Cluster CCD         freq     freq                    
CCSD         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 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
density functional B1B95   freq              
B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2         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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