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Calculated Frequencies for ZnCH3 (Zinc monomethyl) 2A1 C3v

19 07 18 15 43
InChI=1S/CH3.Zn/h1H3; INChIKey=BQWIWXUEEOBUTH-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 AM1 freq
PM3 freq
PM6 freq

Methods with standard basis sets
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-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq   freq       freq
ROHF freq freq freq freq freq freq freq freq freq            
density functional LSDA freq freq freq freq freq freq freq freq freq            
BLYP freq freq freq freq freq freq freq freq freq            
B1B95   freq freq freq 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 freq            
mPW1PW91 freq freq freq freq freq freq freq freq freq            
M06-2X   freq   freq           freqR          
PBEPBE freq freq freq freq freq freq freq freq freq            
PBE1PBE       freq                      
HSEh1PBE 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
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-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 freq freq freq freq            
ROMP2   freq freq freq   freq freq freq              
MP3       freq                      
MP3=FULL       freq   freq                  
MP4 freq     freq       freq              
B2PLYP       freq                 freq    
B2PLYP=FULLultrafine       freqR               freqR freqR freq  
Configuration interaction CID freq freq freq freq     freq                
CISD freq freq freq freq     freq                
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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq            
QCISD(T)       freq                      
Coupled Cluster CCD freq freq freq freq freq freq freq freq freq            
CCSD(T)       freq                      
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-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
ROHF freq   freq   freq freq      
density functional B3LYP freq   freq   freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq   freq   freq freq     freq
ROMP2 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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