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Calculated Frequencies for CaF2 (Calcium difluoride) 1Σg C2v

19 07 18 15 43
InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2 INChIKey=WUKWITHWXAAZEY-UHFFFAOYSA-L


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 PM6 freq
composite G4 freq2

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
hartree fock HF 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        
BLYP freq freq freq freq freq freq freq freq freq freq        
B3LYP     freq freq freq freq freq freq freq freq   freq    
B3PW91 freq freq freq freq freq freq freq freq freq freq        
mPW1PW91 freq freq freq freq freq freq freq freq freq freq        
M06-2X     freq   freq           freq2R      
PBEPBE freq freq freq freq freq freq freq freq freq freq        
PBE1PBE         freq                  
HSEh1PBE   freq     freq   freq             freq2
TPSSh         freq   freq     freq2       freq2
wB97X-D     freq   freq   freq   freq2     freq freq freq2
B97D3   freq     freq   freq   freq2   freq2 freq   freq2
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
Moller Plesset perturbation MP2 dnf dnf freq freq freq freq freq freq2 freq freq   freq    
MP2=FULL freq freq freq freq freq freq freq freq freq freq        
MP3=FULL         freq   freq              
MP4 dnf dnf     freq       freq freq        
B2PLYP         freq                 freq
B2PLYP=FULLultrafine         freqR               freq2R freq2R
Configuration interaction CID   dnf     freq       freq freq        
CISD   dnf     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
Quadratic configuration interaction QCISD dnf dnf   freq freq freq freq freq freq freq        
QCISD(T)   dnf freq freq freq   freq freq freq freq        
Coupled Cluster CCD dnf dnf   freq freq freq freq freq freq freq        
CCSD   dnf                        
CCSD(T)   dnf freq 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

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
density functional B1B95 freq                
B3LYP freq   freq   freq freq     freq2
PBEPBE                 freq2
Moller Plesset perturbation MP2 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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