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Calculated Frequencies for BrF3 (Bromine trifluoride) 1A1 C2v

19 07 18 15 43
InChI=1S/BrF3/c2-1(3)4 INChIKey=FQFKTKUFHWNTBN-UHFFFAOYSA-N


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 G3B3 freq2
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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    
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  
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 freq    
M06-2X     freq   freq           freqR            
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   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   freq                    
MP4   freq     freq                 freq      
B2PLYP         freq                 freq      
B2PLYP=FULLultrafine         freqR               freqR freqR   freq  
Configuration interaction CID   freq freq freq freq     freq freq                
CISD   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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq              
QCISD(T)         freq                        
Coupled Cluster CCD   freq freq freq freq freq freq freq freq 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 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
density functional B1B95 freq                
B3LYP freq   freq   freq freq     freq
PBEPBE                 freq
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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