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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
B3LYP/CEP-31G*
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7756 |
|
0.7756 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7756 |
|
-0.7756 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0303 |
1.1751 |
|
1.1751 |
0.8167 |
0.6282 |
| H4 |
-0.8923 |
-0.5152 |
1.1751 |
|
1.1751 |
0.1357 |
-1.0214 |
| H5 |
0.8923 |
-0.5152 |
1.1751 |
|
1.1751 |
-0.9524 |
0.3931 |
| H6 |
0.0000 |
-1.0303 |
-1.1751 |
|
-1.1751 |
-0.8167 |
-0.6282 |
| H7 |
-0.8923 |
0.5152 |
-1.1751 |
|
-1.1751 |
0.9524 |
-0.3931 |
| H8 |
0.8923 |
0.5152 |
-1.1751 |
|
-1.1751 |
-0.1357 |
1.0214 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5512 |
1.1051 |
1.1051 |
1.1051 |
2.2061 |
2.2061 |
2.2061 |
| C2 |
1.5512 |
| 2.2061 |
2.2061 |
2.2061 |
1.1051 |
1.1051 |
1.1051 |
| H3 |
1.1051 |
2.2061 |
| 1.7846 |
1.7846 |
3.1257 |
2.5661 |
2.5661 |
| H4 |
1.1051 |
2.2061 |
1.7846 |
| 1.7846 |
2.5661 |
2.5661 |
3.1257 |
| H5 |
1.1051 |
2.2061 |
1.7846 |
1.7846 |
| 2.5661 |
3.1257 |
2.5661 |
| H6 |
2.2061 |
1.1051 |
3.1257 |
2.5661 |
2.5661 |
| 1.7846 |
1.7846 |
| H7 |
2.2061 |
1.1051 |
2.5661 |
2.5661 |
3.1257 |
1.7846 |
| 1.7846 |
| H8 |
2.2061 |
1.1051 |
2.5661 |
3.1257 |
2.5661 |
1.7846 |
1.7846 |
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Maximum atom distance is 3.1257Å
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 |
111.194 |
|
C1 |
C2 |
H7 |
111.194 |
|
C1 |
C2 |
H8 |
111.194 |
|
C2 |
C1 |
H3 |
111.194 |
|
C2 |
C1 |
H4 |
111.194 |
|
C2 |
C1 |
H5 |
111.194 |
|
H3 |
C1 |
H4 |
107.695 |
|
H3 |
C1 |
H5 |
107.695 |
|
H4 |
C1 |
H5 |
107.695 |
|
H6 |
C2 |
H7 |
107.695 |
|
H6 |
C2 |
H8 |
107.695 |
|
H7 |
C2 |
H8 |
107.695 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.