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Calculated Frequencies for C8H6 (benzocyclobutadiene) 1A1 C2v

19 07 18 15 43
InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H INChIKey=WHEATZOONURNGF-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 PM3 freq
PM6 freq
composite G2 freq
G3 freq
G3B3 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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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 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  
B3LYPultrafine         freq               freq freq    
B3PW91 freq 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 freq freq freq freq freq freq freq freq   freq freq freq    
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq    
PBEPBEultrafine         freq               freq freq    
PBE1PBE freq freq freq freq freq freq freq freq freq freq   freq freq freq    
HSEh1PBE freq freq freq freq freq freq   freq freq 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  
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq freq freq1 freq freq freq1 freq freq freq   freq3 freq freq    
MP2=FULL freq freq freq freq1 freq freq freq1 freq freq freq   freq3 freq freq    
MP3         freq                      
MP3=FULL         freq   freq1                  
MP4         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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq1 freq freq freq   freq3 freq      
QCISD(T)         freq             freq3        
Coupled Cluster CCD   freq freq freq freq freq freq1 freq freq freq   freq3 freq freq    
CCSD         freq             freq3 freq      
CCSD=FULL         freq             freq3 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-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 freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq1 freq freq3 freq1 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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