|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H6 (Ethane)
1A1g D3D
1910171554
InChI=1S/C2H6/c1-2/h1-2H3 INChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N
MP2/STO-3G
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7777 |
|
0.7777 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7777 |
|
-0.7777 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0316 |
1.1686 |
|
1.1686 |
1.0161 |
0.1786 |
| H4 |
-0.8934 |
-0.5158 |
1.1686 |
|
1.1686 |
-0.3534 |
-0.9692 |
| H5 |
0.8934 |
-0.5158 |
1.1686 |
|
1.1686 |
-0.6627 |
0.7906 |
| H6 |
0.0000 |
-1.0316 |
-1.1686 |
|
-1.1686 |
-1.0161 |
-0.1786 |
| H7 |
-0.8934 |
0.5158 |
-1.1686 |
|
-1.1686 |
0.6627 |
-0.7906 |
| H8 |
0.8934 |
0.5158 |
-1.1686 |
|
-1.1686 |
0.3534 |
0.9692 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5553 |
1.1032 |
1.1032 |
1.1032 |
2.2027 |
2.2027 |
2.2027 |
| C2 |
1.5553 |
| 2.2027 |
2.2027 |
2.2027 |
1.1032 |
1.1032 |
1.1032 |
| H3 |
1.1032 |
2.2027 |
| 1.7869 |
1.7869 |
3.1176 |
2.5547 |
2.5547 |
| H4 |
1.1032 |
2.2027 |
1.7869 |
| 1.7869 |
2.5547 |
2.5547 |
3.1176 |
| H5 |
1.1032 |
2.2027 |
1.7869 |
1.7869 |
| 2.5547 |
3.1176 |
2.5547 |
| H6 |
2.2027 |
1.1032 |
3.1176 |
2.5547 |
2.5547 |
| 1.7869 |
1.7869 |
| H7 |
2.2027 |
1.1032 |
2.5547 |
2.5547 |
3.1176 |
1.7869 |
| 1.7869 |
| H8 |
2.2027 |
1.1032 |
2.5547 |
3.1176 |
2.5547 |
1.7869 |
1.7869 |
|
Maximum atom distance is 3.1176Å
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 |
110.753 |
|
C1 |
C2 |
H7 |
110.753 |
|
C1 |
C2 |
H8 |
110.753 |
|
C2 |
C1 |
H3 |
110.753 |
|
C2 |
C1 |
H4 |
110.753 |
|
C2 |
C1 |
H5 |
110.753 |
|
H3 |
C1 |
H4 |
108.160 |
|
H3 |
C1 |
H5 |
108.160 |
|
H4 |
C1 |
H5 |
108.160 |
|
H6 |
C2 |
H7 |
108.160 |
|
H6 |
C2 |
H8 |
108.160 |
|
H7 |
C2 |
H8 |
108.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.