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Calculated Frequencies for C12H10 (Heptalene) 1A C2

19 07 18 15 43
InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H INChIKey=DDTGNKBZWQHIEH-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
semi-empirical AM1 freq
PM6 freq
composite G2 freq
G3 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   dnf
density functional LSDA   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 freqR 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            
wB97X-D     freq   freq   freq   freq     freq freq freq freq  
B97D3   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 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    
B2PLYP=FULLultrafine         freqR               freqR   dnf  
Configuration interaction CID   freq freq freq freq     dnf                
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 dnf dnf       dnf   dnf    
Coupled Cluster CCD   freq freq freq freq freq dnf freq         freq      
CCSD         freq                      
CCSD=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-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 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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