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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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-pVDZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7669 |
|
0.7669 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7669 |
|
-0.7669 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0279 |
1.1671 |
|
1.1671 |
0.8082 |
0.6350 |
| H4 |
-0.8901 |
-0.5139 |
1.1671 |
|
1.1671 |
0.1458 |
-1.0175 |
| H5 |
0.8901 |
-0.5139 |
1.1671 |
|
1.1671 |
-0.9541 |
0.3824 |
| H6 |
0.0000 |
-1.0279 |
-1.1671 |
|
-1.1671 |
-0.8082 |
-0.6350 |
| H7 |
-0.8901 |
0.5139 |
-1.1671 |
|
-1.1671 |
0.9541 |
-0.3824 |
| H8 |
0.8901 |
0.5139 |
-1.1671 |
|
-1.1671 |
-0.1458 |
1.0175 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5339 |
1.1030 |
1.1030 |
1.1030 |
2.1902 |
2.1902 |
2.1902 |
| C2 |
1.5339 |
| 2.1902 |
2.1902 |
2.1902 |
1.1030 |
1.1030 |
1.1030 |
| H3 |
1.1030 |
2.1902 |
| 1.7803 |
1.7803 |
3.1104 |
2.5506 |
2.5506 |
| H4 |
1.1030 |
2.1902 |
1.7803 |
| 1.7803 |
2.5506 |
2.5506 |
3.1104 |
| H5 |
1.1030 |
2.1902 |
1.7803 |
1.7803 |
| 2.5506 |
3.1104 |
2.5506 |
| H6 |
2.1902 |
1.1030 |
3.1104 |
2.5506 |
2.5506 |
| 1.7803 |
1.7803 |
| H7 |
2.1902 |
1.1030 |
2.5506 |
2.5506 |
3.1104 |
1.7803 |
| 1.7803 |
| H8 |
2.1902 |
1.1030 |
2.5506 |
3.1104 |
2.5506 |
1.7803 |
1.7803 |
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Maximum atom distance is 3.1104Å
between atoms H4 and H8.
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 |
111.274 |
|
C1 |
C2 |
H7 |
111.274 |
|
C1 |
C2 |
H8 |
111.274 |
|
C2 |
C1 |
H3 |
111.274 |
|
C2 |
C1 |
H4 |
111.274 |
|
C2 |
C1 |
H5 |
111.274 |
|
H3 |
C1 |
H4 |
107.609 |
|
H3 |
C1 |
H5 |
107.609 |
|
H4 |
C1 |
H5 |
107.609 |
|
H6 |
C2 |
H7 |
107.609 |
|
H6 |
C2 |
H8 |
107.609 |
|
H7 |
C2 |
H8 |
107.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.