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Calculated Frequencies for PF3 (Phosphorus trifluoride) 1A1 C3v

19 07 18 15 43
InChI=1S/F3P/c1-4(2)3 INChIKey=WKFBZNUBXWCCHG-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 PM6 freq
composite G4 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-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
density functional LSDA 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          
B1B95 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 freq      
B3LYPultrafine         freq                 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          
M06-2X     freq   freq         freq freqR     freq   freq        
PBEPBE freq freq 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-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        
MP2=FULL   freq     freq freq freq freq freq freq     freq freq freq freq freq      
MP3         freq                              
MP3=FULL         freq                              
MP4         freq                 freq            
B2PLYP         freq         freq       freq   freq        
B2PLYP=FULLultrafine         freqR               freqR freqR   freq   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-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq     freq freq freq freq freq freq       freq   freq        
Coupled Cluster CCD         freq                              
CCSD         freq         freq       freq   freq        
CCSD=FULL         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 aug-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 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.
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