|
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 CH2ClCCl3 (1,1,1,2-tetrachloroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 INChIKey=
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2760 |
0.2779 |
0.0000 |
|
0.3898 |
0.0000 |
0.0381 |
| C2 |
-1.2583 |
0.3763 |
0.0000 |
|
-0.7293 |
0.0000 |
1.0923 |
| Cl3 |
-2.0872 |
-1.2113 |
0.0000 |
|
-2.3802 |
0.0000 |
0.3980 |
| Cl4 |
0.8729 |
1.9916 |
0.0000 |
|
1.9424 |
0.0000 |
0.9775 |
| Cl5 |
0.8729 |
-0.5601 |
1.4702 |
|
0.3152 |
1.4702 |
-0.9880 |
| Cl6 |
0.8729 |
-0.5601 |
-1.4702 |
|
0.3152 |
-1.4702 |
-0.9880 |
| H7 |
-1.5697 |
0.9253 |
0.9006 |
|
-0.6191 |
0.9006 |
1.7138 |
| H8 |
-1.5697 |
0.9253 |
-0.9006 |
|
-0.6191 |
-0.9006 |
1.7138 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5374 |
2.7933 |
1.8147 |
1.7944 |
1.7944 |
2.1533 |
2.1533 |
| C2 |
1.5374 |
| 1.7909 |
2.6742 |
2.7532 |
2.7532 |
1.0998 |
1.0998 |
| Cl3 |
2.7933 |
1.7909 |
| 4.3612 |
3.3686 |
3.3686 |
2.3757 |
2.3757 |
| Cl4 |
1.8147 |
2.6742 |
4.3612 |
| 2.9449 |
2.9449 |
2.8132 |
2.8132 |
| Cl5 |
1.7944 |
2.7532 |
3.3686 |
2.9449 |
| 2.9403 |
2.9150 |
3.7139 |
| Cl6 |
1.7944 |
2.7532 |
3.3686 |
2.9449 |
2.9403 |
| 3.7139 |
2.9150 |
| H7 |
2.1533 |
1.0998 |
2.3757 |
2.8132 |
2.9150 |
3.7139 |
| 1.8012 |
| H8 |
2.1533 |
1.0998 |
2.3757 |
2.8132 |
3.7139 |
2.9150 |
1.8012 |
|
Maximum atom distance is 4.3612Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
113.900 |
|
C2 |
C1 |
Cl4 |
105.534 |
|
C2 |
C1 |
Cl5 |
111.214 |
|
C2 |
C1 |
Cl6 |
111.214 |
|
Cl4 |
C1 |
Cl5 |
109.366 |
|
Cl4 |
C1 |
Cl6 |
109.366 |
|
Cl5 |
C1 |
Cl6 |
110.031 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.332 |
|
C1 |
C2 |
H8 |
108.332 |
|
Cl3 |
C2 |
H7 |
108.147 |
|
Cl3 |
C2 |
H8 |
108.147 |
|
H7 |
C2 |
H8 |
109.953 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.