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Calculated Frequencies for C24H12 (Coronene) 1A1G D6h

19 07 18 15 43
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H INChIKey=VPUGDVKSAQVFFS-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
composite 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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF freq freq     freq       freq freq         dnf dnf dnf
density functional LSDA   freq     freq freq   freq freq freq     freq freq dnf dnf  
BLYP freq freq freq freq freq freq   freq freq freq     freq freq      
B1B95 freq freq freq freq freq freq   freq freq freq     freq freq dnf dnf  
B3LYP freq freq freq freq freq freq   freq freq freq     freq freq dnf dnf  
B3LYPultrafine                             dnf dnf  
mPW1PW91 freq freq freq freq freq freq   freq freq freq     freq freq dnf dnf  
M06-2X     freq               freqR       dnf dnf  
PBEPBE freq freq freq freq freq freq   freq freq freq     freq freq dnf dnf  
PBEPBEultrafine                             dnf dnf  
PBE1PBE freq freq freq freq freq freq   freq freq freq     freq freq dnf dnf  
HSEh1PBE                             dnf dnf  
TPSSh                   freq              
wB97X-D     freq   freq   freq   freq     freq freq freq      
B97D3   freq     freq   freq1   freq   dnf freq   freq     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
Moller Plesset perturbation MP2         freq5     freq6                  
MP2=FULL         freq3                        
MP4   dnf                              
MP4=FULL         dnf                        
B2PLYP=FULLultrafine         freq1R               freq1R        
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                   dnf   dnf          
Coupled Cluster CCD         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 freq freq freq1 freq freq freq     freq
density functional B3LYP freq freq freq freq freq freq     freq
PBEPBE                 freq
Moller Plesset perturbation MP2 freq6 freq3 freq14   freq3 freq3      
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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