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Calculated Frequencies for C2H3Br (vinyl bromide) 1A' Cs

19 07 18 15 43
InChI=1S/C2H3Br/c1-2-3/h2H,1H2 INChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N


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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 freq
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 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        
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  
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        
M06-2X     freq   freq         freq freqR     freq     freq  
PBEPBE 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 cc-pVQZ 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 freq  
MP2=FULL freq freq freq freq freq freq freq freq freq freq     freq freq     freq  
MP3         freq                          
MP3=FULL         freq   freq                      
MP4 freq freq     freq       freq                  
B2PLYP         freq         freq       freq     freq  
B2PLYP=FULLultrafine         freqR               freqR freqR     freq  
Configuration interaction CID   freq     freq       freq                  
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD freq freq   freq freq freq freq freq freq freq     freq freq     freq  
QCISD(T)         freq       freq                  
Coupled Cluster CCD freq freq   freq freq freq freq freq freq       freq freq        
CCSD         freq         freq       freq     freq  
CCSD=FULL         freq         freq       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 cc-pVQZ 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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