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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
CCSD(T)=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 |
0.7906 |
|
0.7906 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.7906 |
|
-0.7906 |
0.0000 |
0.0000 |
Cl3 |
0.0000 |
1.6728 |
1.3897 |
|
1.3897 |
0.0209 |
1.6726 |
Cl4 |
-1.4487 |
-0.8364 |
1.3897 |
|
1.3897 |
-1.4590 |
-0.8182 |
Cl5 |
1.4487 |
-0.8364 |
1.3897 |
|
1.3897 |
1.4381 |
-0.8544 |
Cl6 |
0.0000 |
-1.6728 |
-1.3897 |
|
-1.3897 |
-0.0209 |
-1.6726 |
Cl7 |
-1.4487 |
0.8364 |
-1.3897 |
|
-1.3897 |
-1.4381 |
0.8544 |
Cl8 |
1.4487 |
0.8364 |
-1.3897 |
|
-1.3897 |
1.4590 |
0.8182 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
Cl7 |
Cl8 |
C1 |
|
1.5812 |
1.7768 |
1.7768 |
1.7768 |
2.7481 |
2.7481 |
2.7481 |
C2 |
1.5812 |
| 2.7481 |
2.7481 |
2.7481 |
1.7768 |
1.7768 |
1.7768 |
Cl3 |
1.7768 |
2.7481 |
| 2.8973 |
2.8973 |
4.3495 |
3.2440 |
3.2440 |
Cl4 |
1.7768 |
2.7481 |
2.8973 |
| 2.8973 |
3.2440 |
3.2440 |
4.3495 |
Cl5 |
1.7768 |
2.7481 |
2.8973 |
2.8973 |
| 3.2440 |
4.3495 |
3.2440 |
Cl6 |
2.7481 |
1.7768 |
4.3495 |
3.2440 |
3.2440 |
| 2.8973 |
2.8973 |
Cl7 |
2.7481 |
1.7768 |
3.2440 |
3.2440 |
4.3495 |
2.8973 |
| 2.8973 |
Cl8 |
2.7481 |
1.7768 |
3.2440 |
4.3495 |
3.2440 |
2.8973 |
2.8973 |
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Maximum atom distance is 4.3495Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl6 |
109.705 |
|
C1 |
C2 |
Cl7 |
109.705 |
C1 |
C2 |
Cl8 |
109.705 |
|
C2 |
C1 |
Cl3 |
109.705 |
C2 |
C1 |
Cl4 |
109.705 |
|
C2 |
C1 |
Cl5 |
109.705 |
Cl3 |
C1 |
Cl4 |
109.237 |
|
Cl3 |
C1 |
Cl5 |
109.237 |
Cl4 |
C1 |
Cl5 |
109.237 |
|
Cl6 |
C2 |
Cl7 |
109.237 |
Cl6 |
C2 |
Cl8 |
109.237 |
|
Cl7 |
C2 |
Cl8 |
109.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.