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Calculated Frequencies for COBr2 (Carbonic dibromide) 1A1 C2v

19 07 18 15 43
InChI=1S/CBr2O/c2-1(3)4 INChIKey=MOIPGXQKZSZOQX-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
composite G2 freq
G3 freq
G3B3 freq
G4 freq
CBS-Q 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 daug-cc-pVTZ
hartree fock HF freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq freq freq freq
ROHF   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 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 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 freq    
M06-2X     freq               freqR                
PBEPBE freq freq freq freq freq freq freq freq freq freq     freq freq   freq freq    
PBE1PBE         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 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 freq    
ROMP2 dnf   dnf dnf dnf dnf dnf dnf dnf dnf     dnf dnf   dnf      
MP3         freq                            
MP3=FULL         freq   freq                        
MP4   freq     freq       freq         freq          
B2PLYP                           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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq freq freq freq     freq freq   freq freq    
QCISD(T)         freq               freq freq          
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq     freq freq   freq freq    
CCSD         freq               freq freq          
CCSD(T)         freq               freq freq dnf freq dnf dnf  
CCSD(T)=FULL         freq               freq     freq 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 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 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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