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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
CCSD=FULL/6-31G*
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7640 |
|
0.7640 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7640 |
|
-0.7640 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0221 |
1.1605 |
|
1.1605 |
0.8973 |
0.4894 |
| H4 |
-0.8852 |
-0.5111 |
1.1605 |
|
1.1605 |
-0.0248 |
-1.0218 |
| H5 |
0.8852 |
-0.5111 |
1.1605 |
|
1.1605 |
-0.8725 |
0.5324 |
| H6 |
0.0000 |
-1.0221 |
-1.1605 |
|
-1.1605 |
-0.8973 |
-0.4894 |
| H7 |
-0.8852 |
0.5111 |
-1.1605 |
|
-1.1605 |
0.8725 |
-0.5324 |
| H8 |
0.8852 |
0.5111 |
-1.1605 |
|
-1.1605 |
0.0248 |
1.0218 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5280 |
1.0963 |
1.0963 |
1.0963 |
2.1791 |
2.1791 |
2.1791 |
| C2 |
1.5280 |
| 2.1791 |
2.1791 |
2.1791 |
1.0963 |
1.0963 |
1.0963 |
| H3 |
1.0963 |
2.1791 |
| 1.7704 |
1.7704 |
3.0929 |
2.5361 |
2.5361 |
| H4 |
1.0963 |
2.1791 |
1.7704 |
| 1.7704 |
2.5361 |
2.5361 |
3.0929 |
| H5 |
1.0963 |
2.1791 |
1.7704 |
1.7704 |
| 2.5361 |
3.0929 |
2.5361 |
| H6 |
2.1791 |
1.0963 |
3.0929 |
2.5361 |
2.5361 |
| 1.7704 |
1.7704 |
| H7 |
2.1791 |
1.0963 |
2.5361 |
2.5361 |
3.0929 |
1.7704 |
| 1.7704 |
| H8 |
2.1791 |
1.0963 |
2.5361 |
3.0929 |
2.5361 |
1.7704 |
1.7704 |
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Maximum atom distance is 3.0929Å
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 |
111.202 |
|
C1 |
C2 |
H7 |
111.202 |
|
C1 |
C2 |
H8 |
111.202 |
|
C2 |
C1 |
H3 |
111.202 |
|
C2 |
C1 |
H4 |
111.202 |
|
C2 |
C1 |
H5 |
111.202 |
|
H3 |
C1 |
H4 |
107.687 |
|
H3 |
C1 |
H5 |
107.687 |
|
H4 |
C1 |
H5 |
107.687 |
|
H6 |
C2 |
H7 |
107.687 |
|
H6 |
C2 |
H8 |
107.687 |
|
H7 |
C2 |
H8 |
107.687 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.