Point Group from calculated geometries for
C8H14 (Bicyclo[2.2.2]octane) 1A1' D3h
22 06 17 16 06
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 |
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| PM3 |
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| composite |
G2 |
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| G3 |
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| G3B3 |
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| G3MP2 |
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| G4 |
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| CBS-Q |
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Methods with standard basis sets
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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 |
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| density functional |
LSDA |
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| BLYP |
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| B1B95 |
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| B3LYP |
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| B3LYPultrafine |
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| B3PW91 |
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| mPW1PW91 |
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| M06-2X |
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| PBEPBE |
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| PBEPBEultrafine |
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| PBE1PBE |
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| HSEh1PBE |
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| TPSSh |
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| wB97X-D |
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| B97D3 |
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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 |
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| MP2=FULL |
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| MP3 |
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| MP3=FULL |
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| MP4 |
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| MP4=FULL |
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| B2PLYP |
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| B2PLYP=FULL |
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| B2PLYP=FULLultrafine |
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| Configuration interaction |
CID |
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| CISD |
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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 |
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| QCISD(T) |
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| Coupled Cluster |
CCD |
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| CCSD |
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| CCSD=FULL |
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| CCSD(T) |
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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)
|
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CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
cc-pVTZ-PP |
aug-cc-pVTZ-PP |
Def2TZVPP |
| hartree fock |
HF |
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| density functional |
B3LYP |
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| PBEPBE |
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| Moller Plesset perturbation |
MP2 |
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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