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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
B2PLYP=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 |
0.7682 |
|
0.7682 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.7682 |
|
-0.7682 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0213 |
1.1645 |
|
1.1645 |
0.8753 |
0.5263 |
H4 |
-0.8845 |
-0.5107 |
1.1645 |
|
1.1645 |
0.0182 |
-1.0212 |
H5 |
0.8845 |
-0.5107 |
1.1645 |
|
1.1645 |
-0.8934 |
0.4948 |
H6 |
0.0000 |
-1.0213 |
-1.1645 |
|
-1.1645 |
-0.8753 |
-0.5263 |
H7 |
-0.8845 |
0.5107 |
-1.1645 |
|
-1.1645 |
0.8934 |
-0.4948 |
H8 |
0.8845 |
0.5107 |
-1.1645 |
|
-1.1645 |
-0.0182 |
1.0212 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5364 |
1.0955 |
1.0955 |
1.0955 |
2.1860 |
2.1860 |
2.1860 |
C2 |
1.5364 |
| 2.1860 |
2.1860 |
2.1860 |
1.0955 |
1.0955 |
1.0955 |
H3 |
1.0955 |
2.1860 |
| 1.7690 |
1.7690 |
3.0979 |
2.5432 |
2.5432 |
H4 |
1.0955 |
2.1860 |
1.7690 |
| 1.7690 |
2.5432 |
2.5432 |
3.0979 |
H5 |
1.0955 |
2.1860 |
1.7690 |
1.7690 |
| 2.5432 |
3.0979 |
2.5432 |
H6 |
2.1860 |
1.0955 |
3.0979 |
2.5432 |
2.5432 |
| 1.7690 |
1.7690 |
H7 |
2.1860 |
1.0955 |
2.5432 |
2.5432 |
3.0979 |
1.7690 |
| 1.7690 |
H8 |
2.1860 |
1.0955 |
2.5432 |
3.0979 |
2.5432 |
1.7690 |
1.7690 |
|
Maximum atom distance is 3.0979Å
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 |
111.209 |
|
C1 |
C2 |
H7 |
111.209 |
C1 |
C2 |
H8 |
111.209 |
|
C2 |
C1 |
H3 |
111.209 |
C2 |
C1 |
H4 |
111.209 |
|
C2 |
C1 |
H5 |
111.209 |
H3 |
C1 |
H4 |
107.679 |
|
H3 |
C1 |
H5 |
107.679 |
H4 |
C1 |
H5 |
107.679 |
|
H6 |
C2 |
H7 |
107.679 |
H6 |
C2 |
H8 |
107.679 |
|
H7 |
C2 |
H8 |
107.679 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.