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Calculated Frequencies for C12H8 (biphenylene) 1Ag D2h

19 07 18 15 43
InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H INChIKey=IFVTZJHWGZSXFD-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 AM1 freq
PM3 freq
PM6 freq
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 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 dnf
density functional LSDA   freq     freq freq freq freq freq freq     freq freq freq    
BLYP freq 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 freq freq  
B3LYP freq freq freq freq freq freq freq freq freq freq   freq freq freq freq freq  
B3LYPultrafine   freq     freq freq freq freq       freq freq freq freq dnf  
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 freq freq  
M06-2X freq freq freq freq freq freq freq freq freq freq freqR freq freq freq dnf freq  
PBEPBE freq freq freq freq freq freq freq freq freq freq   freq freq freq dnf freq  
PBEPBEultrafine   freq     freq freq freq freq       freq freq freq dnf freq  
PBE1PBE freq freq 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 freq freq freq  
TPSSh   freq freq freq freq freq freq freq       freq freq freq freq    
wB97X-D freq freq freq freq freq freq freq 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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 freq freq1 freq1 freq2 freq1 freq1 freq3 freq1 freq1 freq   freq6 freq freq freq freq  
MP2=FULL freq freq1 freq1 freq2 freq1 freq1 freq1 freq1 freq1 freq   freq6 freq freq freq freq  
MP3         freq1   freq1         freq6 freq        
MP3=FULL         freq   freq1         freq6 freq        
MP4   freq1     freq1               freq   dnf    
MP4=FULL   freq1                         dnf dnf  
B2PLYP freq freq freq freq freq freq freq1 freq freq freq   freq3 freq freq freq freq  
B2PLYP=FULL freq freq freq freq freq freq freq1 freq freq freq   freq3 freq freq freq freq  
B2PLYP=FULLultrafine freq freq freq freq freqR freq freq1 freq freq freq   freq3 freqR freqR dnf    
Configuration interaction CID   freq freq freq1 freq     freq                  
CISD   freq freq freq1 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 freq1 freq freq1   freq1 freq1     freq6 freq   dnf dnf  
QCISD(T)         dnf             dnf   dnf      
QCISD(T)=FULL                           dnf dnf dnf  
Coupled Cluster CCD   freq freq freq1     freq1 freq1 freq1 dnf   freq6 freq   dnf dnf  
CCSD         freq1             freq6 freq dnf dnf    
CCSD=FULL         freq               freq dnf      
CCSD(T)         dnf             dnf          
CCSD(T)=FULL                           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 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 freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
wB97X-D freq freq freq freq freq freq      
Moller Plesset perturbation MP2 freq1 freq1 freq4 freq3 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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