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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
B3PW91/6-311G*
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7617 |
|
0.7617 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7617 |
|
-0.7617 |
-0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0179 |
1.1630 |
|
1.1630 |
-1.0179 |
0.0000 |
| H4 |
-0.8815 |
-0.5089 |
1.1630 |
|
1.1630 |
0.5089 |
0.8815 |
| H5 |
0.8815 |
-0.5089 |
1.1630 |
|
1.1630 |
0.5089 |
-0.8815 |
| H6 |
0.0000 |
-1.0179 |
-1.1630 |
|
-1.1630 |
1.0179 |
-0.0000 |
| H7 |
-0.8815 |
0.5089 |
-1.1630 |
|
-1.1630 |
-0.5089 |
0.8815 |
| H8 |
0.8815 |
0.5089 |
-1.1630 |
|
-1.1630 |
-0.5089 |
-0.8815 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5235 |
1.0941 |
1.0941 |
1.0941 |
2.1773 |
2.1773 |
2.1773 |
| C2 |
1.5235 |
| 2.1773 |
2.1773 |
2.1773 |
1.0941 |
1.0941 |
1.0941 |
| H3 |
1.0941 |
2.1773 |
| 1.7630 |
1.7630 |
3.0911 |
2.5390 |
2.5390 |
| H4 |
1.0941 |
2.1773 |
1.7630 |
| 1.7630 |
2.5390 |
2.5390 |
3.0911 |
| H5 |
1.0941 |
2.1773 |
1.7630 |
1.7630 |
| 2.5390 |
3.0911 |
2.5390 |
| H6 |
2.1773 |
1.0941 |
3.0911 |
2.5390 |
2.5390 |
| 1.7630 |
1.7630 |
| H7 |
2.1773 |
1.0941 |
2.5390 |
2.5390 |
3.0911 |
1.7630 |
| 1.7630 |
| H8 |
2.1773 |
1.0941 |
2.5390 |
3.0911 |
2.5390 |
1.7630 |
1.7630 |
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Maximum atom distance is 3.0911Å
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 |
111.515 |
|
C1 |
C2 |
H7 |
111.515 |
|
C1 |
C2 |
H8 |
111.515 |
|
C2 |
C1 |
H3 |
111.515 |
|
C2 |
C1 |
H4 |
111.515 |
|
C2 |
C1 |
H5 |
111.515 |
|
H3 |
C1 |
H4 |
107.352 |
|
H3 |
C1 |
H5 |
107.352 |
|
H4 |
C1 |
H5 |
107.352 |
|
H6 |
C2 |
H7 |
107.352 |
|
H6 |
C2 |
H8 |
107.352 |
|
H7 |
C2 |
H8 |
107.352 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.