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Calculated Frequencies for ZnCl2 (Zinc dichloride) 1Σg D∞h

19 07 18 15 43
InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2 INChIKey=JIAARYAFYJHUJI-UHFFFAOYSA-L


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
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 freq2   freq freq freq freq freq freq freq   freq       freq
density functional LSDA freq2   freq freq freq freq freq freq freq            
BLYP freq2   freq freq freq freq freq freq freq            
B1B95     freq freq freq freq freq freq freq            
B3LYP freq2   freq freq freq freq freq freq freq   freq        
B3LYPultrafine       freq                   freq  
B3PW91 freq2   freq freq freq freq freq freq freq            
mPW1PW91 freq2   freq freq freq freq freq freq freq            
M06-2X   freq2               freqR          
PBEPBE freq2   freq freq freq freq freq freq freq            
PBE1PBE       freq                      
TPSSh       freq   freq     freq       freq    
wB97X-D   freq2   freq   freq   freq     freq freq freq freq  
B97D3 freq2     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 freq2   freq freq freq freq freq freq freq   freq        
MP2=FULL freq2   freq freq freq freq freq freq freq            
ROMP2     freq freq freq freq freq freq freq            
MP3       freq                      
MP3=FULL       freq   freq                  
MP4       freq       freq              
B2PLYP                         freq    
B2PLYP=FULLultrafine       freqR               freqR freqR freq  
Configuration interaction CID     freq freq     freq                
CISD     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            
QCISD(T)       freq                      
Coupled Cluster CCD     freq freq freq freq freq freq freq            
CCSD(T)       freq                      
CCSD(T)=FULL       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     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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