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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 C2Cl6 (hexachloroethane)
1A1g D3D
1910171554
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 INChIKey=VHHHONWQHHHLTI-UHFFFAOYSA-N
B2PLYP=FULLultrafine/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 |
0.7907 |
|
0.7907 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7907 |
|
-0.7907 |
0.0000 |
-0.0000 |
| Cl3 |
0.0000 |
1.6689 |
1.3904 |
|
1.3904 |
-1.6689 |
-0.0000 |
| Cl4 |
-1.4453 |
-0.8344 |
1.3904 |
|
1.3904 |
0.8344 |
1.4453 |
| Cl5 |
1.4453 |
-0.8344 |
1.3904 |
|
1.3904 |
0.8344 |
-1.4453 |
| Cl6 |
0.0000 |
-1.6689 |
-1.3904 |
|
-1.3904 |
1.6689 |
0.0000 |
| Cl7 |
-1.4453 |
0.8344 |
-1.3904 |
|
-1.3904 |
-0.8344 |
1.4453 |
| Cl8 |
1.4453 |
0.8344 |
-1.3904 |
|
-1.3904 |
-0.8344 |
-1.4453 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
Cl7 |
Cl8 |
| C1 |
|
1.5814 |
1.7733 |
1.7733 |
1.7733 |
2.7463 |
2.7463 |
2.7463 |
| C2 |
1.5814 |
| 2.7463 |
2.7463 |
2.7463 |
1.7733 |
1.7733 |
1.7733 |
| Cl3 |
1.7733 |
2.7463 |
| 2.8905 |
2.8905 |
4.3443 |
3.2431 |
3.2431 |
| Cl4 |
1.7733 |
2.7463 |
2.8905 |
| 2.8905 |
3.2431 |
3.2431 |
4.3443 |
| Cl5 |
1.7733 |
2.7463 |
2.8905 |
2.8905 |
| 3.2431 |
4.3443 |
3.2431 |
| Cl6 |
2.7463 |
1.7733 |
4.3443 |
3.2431 |
3.2431 |
| 2.8905 |
2.8905 |
| Cl7 |
2.7463 |
1.7733 |
3.2431 |
3.2431 |
4.3443 |
2.8905 |
| 2.8905 |
| Cl8 |
2.7463 |
1.7733 |
3.2431 |
4.3443 |
3.2431 |
2.8905 |
2.8905 |
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Maximum atom distance is 4.3443Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
109.765 |
|
C1 |
C2 |
Cl7 |
109.765 |
|
C1 |
C2 |
Cl8 |
109.765 |
|
C2 |
C1 |
Cl3 |
109.765 |
|
C2 |
C1 |
Cl4 |
109.765 |
|
C2 |
C1 |
Cl5 |
109.765 |
|
Cl3 |
C1 |
Cl4 |
109.176 |
|
Cl3 |
C1 |
Cl5 |
109.176 |
|
Cl4 |
C1 |
Cl5 |
109.176 |
|
Cl6 |
C2 |
Cl7 |
109.176 |
|
Cl6 |
C2 |
Cl8 |
109.176 |
|
Cl7 |
C2 |
Cl8 |
109.176 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.