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Calculated Frequencies for C3H5Cl3 (Propane, 1,2,3-trichloro-) 1A' Cs

19 07 18 15 43
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 INChIKey=CFXQEHVMCRXUSD-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 PM6 freq1
composite G4 freq
molecular mechanics DREIDING 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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq freq freq   freq freq freq freq freq freq freq freq1 freq     freq freq1
density functional BLYP freq freq   freq freq freq freq   freq freq     freq freq freq    
B1B95 freq   freq freq freq freq freq freq freq freq     freq freq freq    
B3LYP freq freq freq freq 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     freq freq freq    
mPW1PW91 freq freq freq freq freq freq freq freq freq freq     freq freq freq    
M06-2X     freq   freq                        
PBEPBE freq freq freq freq freq freq freq freq freq freq freq   freq freq freq    
PBEPBEultrafine         freq                        
PBE1PBE         freq                        
HSEh1PBE   freq     freq   freq             freq      
TPSSh         freq   freq     freq       freq      
wB97X-D     freq1   freq   freq1   freq     freq1 freq1 freq1   freq1  
B97D3   freq1     freq1   freq1   freq1   freq1 freq1   freq1   freq1  
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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq   freq freq     freq1 freq        
MP2=FULL         freq     freq freq                
MP3         freq                        
MP3=FULL         freq                        
B2PLYP         freq                 freq      
B2PLYP=FULLultrafine         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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   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-pVDZ 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
density functional B1B95 freq freq              
B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq   freq   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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