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Calculated Frequencies for CF3CFCl2 (1,1-Dichlorotetrafluoroethane) 1A' Cs

19 07 18 15 43
InChI=1S/C2Cl2F4/c3-1(4,5)2(6,7)8 INChIKey=BAMUEXIPKSRTBS-UHFFFAOYSA-N


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

Methods with standard basis sets
3-21G 3-21G* 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
density functional BLYP     freq                    
B3LYP                 freq     freq  
M06-2X   freq           freqR          
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
3-21G 3-21G* 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        
MP3=FULL     freq freq                  
B2PLYP                     freq    
B2PLYP=FULLultrafine     freqR             freqR freqR freq  
3-21G 3-21G* 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
density functional B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2                 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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