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Calculated Frequencies for C14H14 (Bibenzyl) 1A C2

19 07 18 15 43
InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2 INChIKey=QWUWMCYKGHVNAV-UHFFFAOYSA-N

Calculated internal rotation data available. Internal rotation corresponds to mode .


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 G3 freqR
CBS-Q freqR

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 freqR freqR freqR freqR freq freqR freqR freqR freqR freqR freqR freqR freqR freq freqR freqR dnf
density functional LSDA freq freq1 freq1 freq1 freq1 freq1 freq freq freq freq dnf freq1 freq freq freq freq  
BLYP freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
B1B95 freq freq1 freq1 freq freq freq freq freq freq freq freq freq freq freq freq1 freq  
B3LYP freq 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 freq freq  
B3PW91 freq freq freq 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 freq  
M06-2X freq freq freq dnf freq freq freq freq freq freq dnf dnf freq freq freq2 freq  
PBEPBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq dnf  
PBEPBEultrafine   freq     freq freq freq freq     freq freq freq freq freq freq  
PBE1PBE freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq freq  
HSEh1PBE dnf dnf dnf freq freq freq freq freq freq freq freq freq freq freq freq freq  
TPSSh freq freq freq freq freq freq freq freq dnf freq freq freq freq freq dnf freq  
wB97X-D freq freq freq freq freq freq freq freq freq freq dnf freq freq freq1 freq dnf  
B97D3 freq freq dnf freq freq freq freq freq freq freq freq freq freq freq freq dnf 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 freq   freq dnf  
MP4   dnf     dnf       dnf   dnf dnf dnf dnf dnf dnf  
MP4=FULL   dnf     dnf       dnf   dnf   dnf dnf dnf dnf  
B2PLYP freq freq freq freq freq freq freq freq freq dnf dnf dnf freq dnf freq    
B2PLYP=FULL freq freq freq freq freq freq freq freq freq freq   freq freq   freq dnf  
B2PLYP=FULLultrafine freq freq freq freq freqR freq   freq freq freq   freq freqR   freq dnf  
Configuration interaction CID   freq freq freq freq     dnf     dnf            
CISD   freq   freq       dnf     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
Quadratic configuration interaction QCISD   freq               dnf dnf       dnf dnf  
QCISD(T)               dnf     dnf dnf   dnf dnf dnf  
Coupled Cluster CCSD                   dnf dnf dnf dnf dnf dnf dnf  
CCSD(T)         dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf 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 freqR freqR freqR freqR freqR freqR     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 freq freq 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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