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Calculated Frequencies for TiCl4 (Titanium tetrachloride) 1A1 Td

19 07 18 15 43
InChI=1S/4ClH.Ti/h4*1H;/q;;;;+4/p-4 INChIKey=XJDNKRIXUMDJCW-UHFFFAOYSA-J


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 PM6 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 freq       freq
density functional LSDA freq freq freq                          
BLYP freq 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   freq     freq  
B3LYPultrafine                             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 freq          
PBEPBEultrafine         freq                      
PBE1PBE         freq                      
HSEh1PBE   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
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            
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     freq freq freq            
CISD freq freq freq 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                
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
density functional B1B95 freq                
B3LYP freq   freq   freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq   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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