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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 CH2ClCCl3 (1,1,1,2-tetrachloroethane)
1A' CS
1910171554
InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 INChIKey=
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2692 |
0.2804 |
0.0000 |
|
0.3863 |
0.0000 |
0.0433 |
| C2 |
-1.2550 |
0.3701 |
0.0000 |
|
-0.7278 |
0.0000 |
1.0874 |
| Cl3 |
-2.0523 |
-1.2085 |
0.0000 |
|
-2.3505 |
0.0000 |
0.3841 |
| Cl4 |
0.8615 |
1.9630 |
0.0000 |
|
1.9180 |
0.0000 |
0.9575 |
| Cl5 |
0.8615 |
-0.5456 |
1.4480 |
|
0.3131 |
1.4480 |
-0.9705 |
| Cl6 |
0.8615 |
-0.5456 |
-1.4480 |
|
0.3131 |
-1.4480 |
-0.9705 |
| H7 |
-1.5676 |
0.9096 |
0.8930 |
|
-0.6229 |
0.8930 |
1.7020 |
| H8 |
-1.5676 |
0.9096 |
-0.8930 |
|
-0.6229 |
-0.8930 |
1.7020 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5268 |
2.7579 |
1.7838 |
1.7691 |
1.7691 |
2.1371 |
2.1371 |
| C2 |
1.5268 |
| 1.7685 |
2.6490 |
2.7230 |
2.7230 |
1.0892 |
1.0892 |
| Cl3 |
2.7579 |
1.7685 |
| 4.3068 |
3.3206 |
3.3206 |
2.3492 |
2.3492 |
| Cl4 |
1.7838 |
2.6490 |
4.3068 |
| 2.8965 |
2.8965 |
2.7943 |
2.7943 |
| Cl5 |
1.7691 |
2.7230 |
3.3206 |
2.8965 |
| 2.8960 |
2.8855 |
3.6741 |
| Cl6 |
1.7691 |
2.7230 |
3.3206 |
2.8965 |
2.8960 |
| 3.6741 |
2.8855 |
| H7 |
2.1371 |
1.0892 |
2.3492 |
2.7943 |
2.8855 |
3.6741 |
| 1.7861 |
| H8 |
2.1371 |
1.0892 |
2.3492 |
2.7943 |
3.6741 |
2.8855 |
1.7861 |
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Maximum atom distance is 4.3068Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
113.429 |
|
C2 |
C1 |
Cl4 |
106.029 |
|
C2 |
C1 |
Cl5 |
111.203 |
|
C2 |
C1 |
Cl6 |
111.203 |
|
Cl4 |
C1 |
Cl5 |
109.220 |
|
Cl4 |
C1 |
Cl6 |
109.220 |
|
Cl5 |
C1 |
Cl6 |
109.864 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.395 |
|
C1 |
C2 |
H8 |
108.395 |
|
Cl3 |
C2 |
H7 |
108.227 |
|
Cl3 |
C2 |
H8 |
108.227 |
|
H7 |
C2 |
H8 |
110.156 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.