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Calculated Frequencies for CH2ClCCl3 (1,1,1,2-tetrachloroethane) 1A' Cs

19 07 18 15 43
InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 INChIKey=


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 freqR
PM3 freqR
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq
G4 freq
CBS-Q freqR

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
density functional BLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR dnf  
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
B3LYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR freqR  
B3PW91 freqR freq freq freq freq freq freq freq freqR freqR freqR freq freq freqR freqR  
mPW1PW91 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
M06-2X freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
PBEPBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR freqR freqR freqR  
PBE1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
HSEh1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
TPSSh freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
wB97X-D freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
B97D3 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
MP2=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
MP3         freq   freq       freq freq freq      
MP4=FULL   freq     freq                      
B2PLYP freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR      
B2PLYP=FULL freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B2PLYP=FULLultrafine freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR  
Configuration interaction CID   freq freq freq freq     freq       freq freq      
CISD   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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq freq freq freq freq    
QCISD(T)         freq     freq     freq dnf        
QCISD(T)=FULL         freq   freq         freq dnf      
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq freq freq    
CCSD         freq freq freq freq freq freq freq freq freq      
CCSD=FULL         freq         freq freq freq        
CCSD(T)         freq freq freq freq freq freq freq freq freq      
CCSD(T)=FULL         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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pCVTZ

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