return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for CF3 (Trifluoromethyl radical) 2A1 C3v

19 07 18 15 43
InChI=1S/CF3/c2-1(3)4 INChIKey=WZKSXHQDXQKIQJ-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
semi-empirical AM1 freq
PM6 freq
composite G2 freq
G3 freq
G3MP2 freq
G4 freq
CBS-Q 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 cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq   freq
ROHF   freq freq   freq freq freq freq         freq freq     freq    
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq freq   freq    
BLYP freq freq freq freq freq freq freq freq freq freq     freq freq freq   freq    
B1B95 freq freq 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 freq    
B3LYPultrafine         freq                     freq      
B3PW91 freq 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   freq    
M06-2X     freq   freq           freqR                
PBEPBE 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     freq   freq   freq   freq     freq freq freq   freq      
B97D3   freq     freq   freq   freq   freq 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 cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq freq freq freq freq freq freq   freq freq freq freq   freq    
MP2=FULL freq freq     freq freq freq freq freq       freq   freq        
MP3         freq   freq                        
MP3=FULL         freq   freq                        
MP4         freq                 freq     freq    
B2PLYP         freq   freq   freq         freq   freq      
B2PLYP=FULL   freq     freq   freq                        
B2PLYP=FULLultrafine         freqR               freqR freqR   freq   freq  
Configuration interaction CID         freq                            
CISD         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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq     freq freq freq freq freq                    
Coupled Cluster CCD         freq                            
CCSD         freq                            
CCSD(T)         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 aug-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 freq freq freq freq freq freq     freq
density functional B1B95   freq              
B3LYP freq freq freq freq freq freq     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.
Browse
PreviousNext