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Point Group from calculated geometries for C8H14 (Bicyclo[2.2.2]octane) 1A1' D3h

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Experimental Point Group is D3h.


Point groups which differ from the experimental point group (D3h) are indicated in red.
Where calculations have completed for more than one conformer the point group of the lowest energy conformer is shown. Putting the mouse over the table entry will show all conformations with results.
Methods with predefined basis sets
semi-empirical AM1
PM3
PM6
composite G2
G3
G3B3
G3MP2
G4
CBS-Q

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF  
density functional LSDA                    
BLYP            
B1B95        
B3LYP    
B3LYPultrafine                    
B3PW91            
mPW1PW91            
M06-2X          
PBEPBE            
PBEPBEultrafine                      
PBE1PBE            
HSEh1PBE            
TPSSh                
wB97X-D                      
B97D3                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2          
MP2=FULL          
MP3                            
MP3=FULL                            
MP4                                
MP4=FULL                            
B2PLYP            
B2PLYP=FULL            
B2PLYP=FULLultrafine                              
Configuration interaction CID                            
CISD                            
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD              
QCISD(T)                              
Coupled Cluster CCD              
CCSD                              
CCSD=FULL                              
CCSD(T)                              
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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    
density functional B3LYP    
PBEPBE                
Moller Plesset perturbation MP2    
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.

What does C2V (or D3h, or Cs) mean? For a general description of molecular symmetry and notation try the Wikipedia page:
https://en.wikipedia.org/wiki/Molecular_symmetry


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