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Calculated Frequencies for Zn(CH3)2 (dimethyl zinc) 1A1' D3h

19 07 18 15 43
InChI=1S/2CH3.Zn/h2*1H3; INChIKey=AXAZMDOAUQTMOW-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

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   freq2 freq freq freq freq freq freq freq   freq1       freq1
density functional LSDA freq2   freq freq freq freq freq freq freq            
BLYP     freq freq freq freq freq freq freq            
B1B95     freq freq freq freq freq freq freq            
B3LYP     freq freq freq freq freq freq freq   freq     freq  
B3LYPultrafine       freq                   freq  
B3PW91 freq2 freq2 freq freq freq freq freq freq freq            
mPW1PW91 freq2 freq2 freq freq freq freq freq freq freq            
M06-2X   freq3   freq1           freq1R          
PBEPBE freq2 freq2 freq freq freq freq1 freq freq freq            
PBE1PBE       freq                      
HSEh1PBE freq2     freq   freq             freq    
TPSSh       freq   freq1     freq       freq1    
wB97X-D   freq2   freq   freq   freq     freq freq freq freq  
B97D3 freq2     freq   freq1   freq1   freq1 freq1   freq1 freq1 dnf
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 freq2 freq2 freq freq freq freq freq1 freq1 freq   freq        
MP2=FULL freq2 freq2 freq freq freq freq freq1 freq1 freq            
MP3       freq                      
MP3=FULL       freq   freq                  
MP4 freq3     freq1       freq1              
B2PLYP       freq                 freq    
B2PLYP=FULLultrafine       freqR               freqR freqR freq1  
Configuration interaction CID   freq2 freq freq                      
CISD freq2 freq2 freq freq     freq1                
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 freq2 freq2 freq freq freq freq freq1 freq1 freq            
QCISD(T)       freq                      
Coupled Cluster CCD freq2   freq freq freq freq     freq            
CCSD       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
density functional B3LYP freq   freq   freq       freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq1   freq1   freq freq     freq1
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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