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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/Def2TZVPP
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7635 |
|
0.7635 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7635 |
|
-0.7635 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0162 |
1.1609 |
|
1.1609 |
-0.0406 |
1.0154 |
| H4 |
-0.8801 |
-0.5081 |
1.1609 |
|
1.1609 |
-0.8591 |
-0.5429 |
| H5 |
0.8801 |
-0.5081 |
1.1609 |
|
1.1609 |
0.8997 |
-0.4725 |
| H6 |
0.0000 |
-1.0162 |
-1.1609 |
|
-1.1609 |
0.0406 |
-1.0154 |
| H7 |
-0.8801 |
0.5081 |
-1.1609 |
|
-1.1609 |
-0.8997 |
0.4725 |
| H8 |
0.8801 |
0.5081 |
-1.1609 |
|
-1.1609 |
0.8591 |
0.5429 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5271 |
1.0912 |
1.0912 |
1.0912 |
2.1763 |
2.1763 |
2.1763 |
| C2 |
1.5271 |
| 2.1763 |
2.1763 |
2.1763 |
1.0912 |
1.0912 |
1.0912 |
| H3 |
1.0912 |
2.1763 |
| 1.7602 |
1.7602 |
3.0857 |
2.5345 |
2.5345 |
| H4 |
1.0912 |
2.1763 |
1.7602 |
| 1.7602 |
2.5345 |
2.5345 |
3.0857 |
| H5 |
1.0912 |
2.1763 |
1.7602 |
1.7602 |
| 2.5345 |
3.0857 |
2.5345 |
| H6 |
2.1763 |
1.0912 |
3.0857 |
2.5345 |
2.5345 |
| 1.7602 |
1.7602 |
| H7 |
2.1763 |
1.0912 |
2.5345 |
2.5345 |
3.0857 |
1.7602 |
| 1.7602 |
| H8 |
2.1763 |
1.0912 |
2.5345 |
3.0857 |
2.5345 |
1.7602 |
1.7602 |
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Maximum atom distance is 3.0857Å
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 |
111.357 |
|
C1 |
C2 |
H7 |
111.357 |
|
C1 |
C2 |
H8 |
111.357 |
|
C2 |
C1 |
H3 |
111.357 |
|
C2 |
C1 |
H4 |
111.357 |
|
C2 |
C1 |
H5 |
111.357 |
|
H3 |
C1 |
H4 |
107.521 |
|
H3 |
C1 |
H5 |
107.521 |
|
H4 |
C1 |
H5 |
107.521 |
|
H6 |
C2 |
H7 |
107.521 |
|
H6 |
C2 |
H8 |
107.521 |
|
H7 |
C2 |
H8 |
107.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.