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Calculated Frequencies for C3F8 (perfluoropropane) 1A1 C2v

19 07 18 15 43
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 INChIKey=QYSGYZVSCZSLHT-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 freq1
PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 freq1
G4 freq
CBS-Q 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 freq1 freq1 freq1 freq freq freq freq freq freq freq   freq freq freq freq freq freq
density functional LSDA         freq1                        
BLYP freq freq1 freq1 freq freq1 freq1 freq freq1 freq1 freq     freq1 freq      
B1B95 freq freq1 freq1 freq1 freq1 freq1 freq freq1 freq1 freq1     freq1 freq freq    
B3LYP freq freq1 freq1 freq freq1 freq1 freq freq freq freq   freq freq freq freq freq  
B3LYPultrafine         freq                     freq  
B3PW91 freq freq1 freq1 freq freq1 freq1 freq freq freq freq     freq1 freq      
mPW1PW91 freq freq1 freq1 freq freq1 freq1 freq freq1 freq1 freq     freq1 freq      
M06-2X     freq1   freq           freqR            
PBEPBE freq freq1 freq1 freq freq1 freq1 freq freq1 freq1 freq1     freq1 freq      
PBE1PBE         freq1                        
HSEh1PBE   freq1         freq             freq      
TPSSh         freq1   freq1     freq1       freq      
wB97X-D     freq1   freq1   freq1   freq1     freq freq1 freq   freq  
B97D3   freq1     freq1   freq1   freq1   freq1 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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq freq freq freq freq freq freq   freq freq freq      
MP2=FULL freq1 freq1 freq1 freq freq freq freq freq freq freq     freq freq freq    
MP3         freq                        
MP3=FULL         freq   freq                    
B2PLYP         freq                 freq      
B2PLYP=FULLultrafine         freqR               freqR freqR   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   freq1 freq1 freq freq freq freq freq                  
Coupled Cluster CCD   freq1 freq1 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 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 freq     freq
density functional B3LYP freq1 freq freq1 freq freq1 freq1     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq freq 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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