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Calculated Frequencies for B2F4 (Diboron tetrafluoride) 1AG D2h

19 07 18 15 43
InChI=1S/B2F4/c3-1(4)2(5)6 INChIKey=WUWOPJNIAKTBSJ-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode 4.


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

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 daug-cc-pVTZ
hartree fock HF             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 freq1 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          
B3LYPultrafine         freq                          
B3PW91   freq freq   freq     freq freq       freq          
mPW1PW91   freq freq freq     freq freq   freq     freq   freq      
M06-2X     freq               freqR              
PBEPBE   freq freq   freq freq       freq freq              
PBEPBEultrafine         freq                          
HSEh1PBE   freq1         freq1             freq        
wB97X-D     freq1   freq1   freq1   freq1     freq freq1 freq1   freq1    
B97D3   freq1     freq   freq   freq1   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 daug-cc-pVTZ
Moller Plesset perturbation MP2   freq freq   freq   freq freq freq       freq freq     freq  
MP2=FULL         freq       freq                  
MP4         freq                       freq1  
B2PLYP=FULLultrafine         freq1R               freq1R freqR   freq    
Configuration interaction CID         freq     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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq     freq freq   freq                    
QCISD(T)         freq     freq                    
Coupled Cluster CCD         freq     freq                    
CCSD(T)         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 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                 freq1
density functional B1B95 freq freq              
B3LYP                 freq
PBEPBE                 freq
Moller Plesset perturbation MP2   freq             freq1
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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