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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
B97D3/aug-cc-pVTZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7652 |
|
0.7652 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7652 |
|
-0.7652 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0203 |
1.1636 |
|
1.1636 |
-0.4815 |
0.8996 |
| H4 |
-0.8836 |
-0.5102 |
1.1636 |
|
1.1636 |
-0.5384 |
-0.8668 |
| H5 |
0.8836 |
-0.5102 |
1.1636 |
|
1.1636 |
1.0198 |
-0.0328 |
| H6 |
0.0000 |
-1.0203 |
-1.1636 |
|
-1.1636 |
0.4815 |
-0.8996 |
| H7 |
-0.8836 |
0.5102 |
-1.1636 |
|
-1.1636 |
-1.0198 |
0.0328 |
| H8 |
0.8836 |
0.5102 |
-1.1636 |
|
-1.1636 |
0.5384 |
0.8668 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5304 |
1.0954 |
1.0954 |
1.0954 |
2.1821 |
2.1821 |
2.1821 |
| C2 |
1.5304 |
| 2.1821 |
2.1821 |
2.1821 |
1.0954 |
1.0954 |
1.0954 |
| H3 |
1.0954 |
2.1821 |
| 1.7673 |
1.7673 |
3.0952 |
2.5411 |
2.5411 |
| H4 |
1.0954 |
2.1821 |
1.7673 |
| 1.7673 |
2.5411 |
2.5411 |
3.0952 |
| H5 |
1.0954 |
2.1821 |
1.7673 |
1.7673 |
| 2.5411 |
3.0952 |
2.5411 |
| H6 |
2.1821 |
1.0954 |
3.0952 |
2.5411 |
2.5411 |
| 1.7673 |
1.7673 |
| H7 |
2.1821 |
1.0954 |
2.5411 |
2.5411 |
3.0952 |
1.7673 |
| 1.7673 |
| H8 |
2.1821 |
1.0954 |
2.5411 |
3.0952 |
2.5411 |
1.7673 |
1.7673 |
|
Maximum atom distance is 3.0952Å
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 |
111.329 |
|
C1 |
C2 |
H7 |
111.329 |
|
C1 |
C2 |
H8 |
111.329 |
|
C2 |
C1 |
H3 |
111.329 |
|
C2 |
C1 |
H4 |
111.329 |
|
C2 |
C1 |
H5 |
111.329 |
|
H3 |
C1 |
H4 |
107.551 |
|
H3 |
C1 |
H5 |
107.551 |
|
H4 |
C1 |
H5 |
107.551 |
|
H6 |
C2 |
H7 |
107.551 |
|
H6 |
C2 |
H8 |
107.551 |
|
H7 |
C2 |
H8 |
107.551 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.