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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=
B2PLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2496 |
0.2882 |
0.0000 |
|
-0.1887 |
0.1634 |
0.2882 |
| C2 |
-1.2642 |
0.3915 |
0.0000 |
|
0.9557 |
-0.8275 |
0.3915 |
| Cl3 |
-2.1228 |
-1.2671 |
0.0000 |
|
1.6048 |
-1.3895 |
-1.2671 |
| Cl4 |
0.8896 |
2.0553 |
0.0000 |
|
-0.6725 |
0.5823 |
2.0553 |
| Cl5 |
0.8896 |
-0.5675 |
1.5147 |
|
-1.6640 |
-0.5628 |
-0.5675 |
| Cl6 |
0.8896 |
-0.5675 |
-1.5147 |
|
0.3189 |
1.7274 |
-0.5675 |
| H7 |
-1.5977 |
0.9093 |
0.8968 |
|
0.6209 |
-1.7238 |
0.9093 |
| H8 |
-1.5977 |
0.9093 |
-0.8968 |
|
1.7949 |
-0.3678 |
0.9093 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5173 |
2.8368 |
1.8794 |
1.8537 |
1.8537 |
2.1454 |
2.1454 |
| C2 |
1.5173 |
| 1.8677 |
2.7215 |
2.8023 |
2.8023 |
1.0879 |
1.0879 |
| Cl3 |
2.8368 |
1.8677 |
| 4.4847 |
3.4436 |
3.4436 |
2.4117 |
2.4117 |
| Cl4 |
1.8794 |
2.7215 |
4.4847 |
| 3.0288 |
3.0288 |
2.8817 |
2.8817 |
| Cl5 |
1.8537 |
2.8023 |
3.4436 |
3.0288 |
| 3.0294 |
2.9580 |
3.7660 |
| Cl6 |
1.8537 |
2.8023 |
3.4436 |
3.0288 |
3.0294 |
| 3.7660 |
2.9580 |
| H7 |
2.1454 |
1.0879 |
2.4117 |
2.8817 |
2.9580 |
3.7660 |
| 1.7935 |
| H8 |
2.1454 |
1.0879 |
2.4117 |
2.8817 |
3.7660 |
2.9580 |
1.7935 |
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Maximum atom distance is 4.4847Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
113.464 |
|
C2 |
C1 |
Cl4 |
106.004 |
|
C2 |
C1 |
Cl5 |
112.079 |
|
C2 |
C1 |
Cl6 |
112.079 |
|
Cl4 |
C1 |
Cl5 |
108.451 |
|
Cl4 |
C1 |
Cl6 |
108.451 |
|
Cl5 |
C1 |
Cl6 |
109.596 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.773 |
|
C1 |
C2 |
H8 |
109.773 |
|
Cl3 |
C2 |
H7 |
106.362 |
|
Cl3 |
C2 |
H8 |
106.362 |
|
H7 |
C2 |
H8 |
111.037 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.