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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=
wB97X-D/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2520 |
0.2917 |
0.0000 |
|
0.3814 |
0.0000 |
0.0557 |
| C2 |
-1.2721 |
0.3843 |
0.0000 |
|
-0.7105 |
0.0000 |
1.1230 |
| Cl3 |
-2.0936 |
-1.2679 |
0.0000 |
|
-2.4128 |
0.0000 |
0.4112 |
| Cl4 |
0.8809 |
2.0351 |
0.0000 |
|
1.9978 |
0.0000 |
0.9624 |
| Cl5 |
0.8809 |
-0.5560 |
1.4991 |
|
0.3022 |
1.4991 |
-0.9969 |
| Cl6 |
0.8809 |
-0.5560 |
-1.4991 |
|
0.3022 |
-1.4991 |
-0.9969 |
| H7 |
-1.6073 |
0.9036 |
0.8966 |
|
-0.6240 |
0.8966 |
1.7351 |
| H8 |
-1.6073 |
0.9036 |
-0.8966 |
|
-0.6240 |
-0.8966 |
1.7351 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5269 |
2.8167 |
1.8534 |
1.8334 |
1.8334 |
2.1529 |
2.1529 |
| C2 |
1.5269 |
| 1.8451 |
2.7131 |
2.7869 |
2.7869 |
1.0890 |
1.0890 |
| Cl3 |
2.8167 |
1.8451 |
| 4.4449 |
3.4061 |
3.4061 |
2.3991 |
2.3991 |
| Cl4 |
1.8534 |
2.7131 |
4.4449 |
| 2.9936 |
2.9936 |
2.8766 |
2.8766 |
| Cl5 |
1.8334 |
2.7869 |
3.4061 |
2.9936 |
| 2.9982 |
2.9470 |
3.7498 |
| Cl6 |
1.8334 |
2.7869 |
3.4061 |
2.9936 |
2.9982 |
| 3.7498 |
2.9470 |
| H7 |
2.1529 |
1.0890 |
2.3991 |
2.8766 |
2.9470 |
3.7498 |
| 1.7932 |
| H8 |
2.1529 |
1.0890 |
2.3991 |
2.8766 |
3.7498 |
2.9470 |
1.7932 |
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Maximum atom distance is 4.4449Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
112.960 |
|
C2 |
C1 |
Cl4 |
106.360 |
|
C2 |
C1 |
Cl5 |
111.741 |
|
C2 |
C1 |
Cl6 |
111.741 |
|
Cl4 |
C1 |
Cl5 |
108.575 |
|
Cl4 |
C1 |
Cl6 |
108.575 |
|
Cl5 |
C1 |
Cl6 |
109.700 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.640 |
|
C1 |
C2 |
H8 |
109.640 |
|
Cl3 |
C2 |
H7 |
106.860 |
|
Cl3 |
C2 |
H8 |
106.860 |
|
H7 |
C2 |
H8 |
110.836 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.