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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2H6 (Ethane)
1A1g D3D
1910171554
InChI=1S/C2H6/c1-2/h1-2H3 INChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-311+G(3df,2p)
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7626 |
|
0.7626 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7626 |
|
-0.7626 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0144 |
1.1584 |
|
1.1584 |
0.9129 |
0.4425 |
| H4 |
-0.8785 |
-0.5072 |
1.1584 |
|
1.1584 |
-0.0732 |
-1.0118 |
| H5 |
0.8785 |
-0.5072 |
1.1584 |
|
1.1584 |
-0.8396 |
0.5693 |
| H6 |
0.0000 |
-1.0144 |
-1.1584 |
|
-1.1584 |
-0.9129 |
-0.4425 |
| H7 |
-0.8785 |
0.5072 |
-1.1584 |
|
-1.1584 |
0.8396 |
-0.5693 |
| H8 |
0.8785 |
0.5072 |
-1.1584 |
|
-1.1584 |
0.0732 |
1.0118 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5253 |
1.0889 |
1.0889 |
1.0889 |
2.1725 |
2.1725 |
2.1725 |
| C2 |
1.5253 |
| 2.1725 |
2.1725 |
2.1725 |
1.0889 |
1.0889 |
1.0889 |
| H3 |
1.0889 |
2.1725 |
| 1.7571 |
1.7571 |
3.0796 |
2.5292 |
2.5292 |
| H4 |
1.0889 |
2.1725 |
1.7571 |
| 1.7571 |
2.5292 |
2.5292 |
3.0796 |
| H5 |
1.0889 |
2.1725 |
1.7571 |
1.7571 |
| 2.5292 |
3.0796 |
2.5292 |
| H6 |
2.1725 |
1.0889 |
3.0796 |
2.5292 |
2.5292 |
| 1.7571 |
1.7571 |
| H7 |
2.1725 |
1.0889 |
2.5292 |
2.5292 |
3.0796 |
1.7571 |
| 1.7571 |
| H8 |
2.1725 |
1.0889 |
2.5292 |
3.0796 |
2.5292 |
1.7571 |
1.7571 |
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Maximum atom distance is 3.0796Å
between atoms H3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
111.312 |
|
C1 |
C2 |
H7 |
111.312 |
|
C1 |
C2 |
H8 |
111.312 |
|
C2 |
C1 |
H3 |
111.312 |
|
C2 |
C1 |
H4 |
111.312 |
|
C2 |
C1 |
H5 |
111.312 |
|
H3 |
C1 |
H4 |
107.569 |
|
H3 |
C1 |
H5 |
107.569 |
|
H4 |
C1 |
H5 |
107.569 |
|
H6 |
C2 |
H7 |
107.569 |
|
H6 |
C2 |
H8 |
107.569 |
|
H7 |
C2 |
H8 |
107.569 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.