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Calculated Frequencies for C2Cl6 (hexachloroethane) 1A1g D3d

19 07 18 15 43
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 INChIKey=VHHHONWQHHHLTI-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
PM6 freq1
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF freqR freqR freqR freqR freqR freqR freqR dnf freqR freqR   freqR freqR freqR freqR freqR freqR freqR freq
density functional BLYP freq freq freq freq freq freq freq freq freqR freqR   freqR freq freq freqR freqR      
B1B95 freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR   freqR freqR freqR freqR freqR      
B3LYP freq freq freq freq freq freq freq freq freqR freq   freq freq freq freq freqR      
B3LYPultrafine   freqR     freqR freqR freqR freqR   freqR   freqR freqR freqR freqR freq      
B3PW91 freq freq freq freq dnf dnf freq freq freqR freqR   freqR freq freq freqR freqR      
mPW1PW91 freq freq freq freq dnf dnf freq freq freqR freqR   freqR freq freq freqR freqR      
M06-2X freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR      
PBEPBE freq 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 freq freqR freqR freqR freqR freqR   freqR freqR freqR freqR freqR      
HSEh1PBE freqR freqR freqR freqR freqR freqR freq freqR freqR freqR   freqR freqR freqR freqR freqR      
TPSSh freqR freqR freqR freqR freq freqR freq freqR freqR freqR   freqR freqR freq 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 freq 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freqR freqR   freq freq freq freq freqR      
MP2=FULL freq freq freq freq freq freq freq freq freqR freqR   freqR freq freq freqR freqR      
MP3         freq   freq         freq freq freq          
MP3=FULL   dnf dnf dnf freq dnf freq dnf dnf dnf   dnf dnf dnf dnf dnf      
MP4 freq freq     dnf                   freq        
MP4=FULL   freq     freq       freq       freq     dnf      
B2PLYP freqR freqR freqR freqR freq freqR freq freqR freq freqR   freqR freqR freq freqR        
B2PLYP=FULL freqR freq freqR freqR freq freqR freq 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 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 cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq freq freq freq freq freq freq freq freq   freq freq freq freq dnf      
QCISD(T)         dnf     dnf       freq dnf freq dnf dnf      
QCISD(T)=FULL         freq   freq           freq dnf dnf dnf      
Coupled Cluster CCD freq freq freq freq freq freq freq   dnf dnf   dnf dnf dnf freq        
CCSD         freq freq freq freq freq freq   freq freq freq freq dnf      
CCSD=FULL         freq         freq   freq dnf dnf freq        
CCSD(T)         dnf freq freq freq freq     freq freq freq freq dnf      
CCSD(T)=FULL         freq               freq     dnf      
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 cc-pV(T+d)Z cc-pCVTZ 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 freqR freqR freqR freqR freqR freqR     freqR
density functional BLYP                 freqR
B1B95                 freqR
B3LYP freq freq freq freq freq freq     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 freq freq freq freq freq freq     freqR
MP2=FULL                 freqR
MP3=FULL                 dnf
MP4=FULL                 dnf
B2PLYP                 freqR
B2PLYP=FULL                 freqR
Configuration interaction CISD                 freq
Quadratic configuration interaction QCISD                 freq
Coupled Cluster CCD                 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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