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Calculated Frequencies for ZnCH2 (Zinc methylene) 3B1 C2v

19 07 18 15 43
InChI=1S/CH2.Zn/h1H2; INChIKey=SNESWYIMTAYTPV-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
PM6 freq
composite G2 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-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 freq            
density functional LSDA freq 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 freq            
B3LYP 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            
mPW1PW91 freq 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    
TPSSh         freq   freq             freq    
wB97X-D     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 aug-cc-pVTZ 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 freq freq freq freq            
ROMP2     freq freq freq freq freq freq freq freq            
MP3         freq                      
MP3=FULL         freq   freq                  
MP4   freq     freq       freq              
B2PLYP                           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-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         freq                      
CCSD(T)         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-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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