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Calculated Frequencies for ClF5 (chlorinepentafluoride) 1A1 C4v

19 07 18 15 43
InChI=1S/ClF5/c2-1(3,4,5)6 INChIKey=KNSWNNXPAWSACI-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

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 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              
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 freq freq  
B3LYPultrafine         freq                       freq        
B3PW91 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              
M06-2X     freq   freq           freqR                    
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 dnf freq freq freq freq freq freq freq freq freq   freq freq freq   freq     freq freq  
MP2=FULL dnf freq freq freq freq freq freq freq freq freq     freq freq   freq     freq freq  
MP3         freq                                
MP3=FULL         freq   freq                            
MP4   dnf     freq                                
B2PLYP         freq                 freq              
B2PLYP=FULLultrafine         freqR               freqR freqR     freq        
Configuration interaction CID   freq freq freq freq     freq                          
CISD   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   dnf freq dnf freq freq freq freq         freq                
Coupled Cluster CCD   freq freq freq freq freq freq freq         freq                
CCSD(T)                                     dnf    
CCSD(T)=FULL                                     dnf 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 freq freq freq freq freq freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 dnf freq dnf freq dnf dnf     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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