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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2733 |
0.2801 |
0.0000 |
|
-0.2097 |
0.1752 |
0.2801 |
| C2 |
-1.2584 |
0.3709 |
0.0000 |
|
0.9657 |
-0.8069 |
0.3709 |
| Cl3 |
-2.0737 |
-1.2096 |
0.0000 |
|
1.5913 |
-1.3296 |
-1.2096 |
| Cl4 |
0.8687 |
1.9727 |
0.0000 |
|
-0.6667 |
0.5570 |
1.9727 |
| Cl5 |
0.8687 |
-0.5502 |
1.4576 |
|
-1.6013 |
-0.5616 |
-0.5502 |
| Cl6 |
0.8687 |
-0.5502 |
-1.4576 |
|
0.2680 |
1.6756 |
-0.5502 |
| H7 |
-1.5709 |
0.9140 |
0.8926 |
|
0.6332 |
-1.6922 |
0.9140 |
| H8 |
-1.5709 |
0.9140 |
-0.8926 |
|
1.7778 |
-0.3223 |
0.9140 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5344 |
2.7798 |
1.7942 |
1.7801 |
1.7801 |
2.1446 |
2.1446 |
| C2 |
1.5344 |
| 1.7783 |
2.6628 |
2.7382 |
2.7382 |
1.0905 |
1.0905 |
| Cl3 |
2.7798 |
1.7783 |
| 4.3341 |
3.3492 |
3.3492 |
2.3577 |
2.3577 |
| Cl4 |
1.7942 |
2.6628 |
4.3341 |
| 2.9137 |
2.9137 |
2.8052 |
2.8052 |
| Cl5 |
1.7801 |
2.7382 |
3.3492 |
2.9137 |
| 2.9153 |
2.9008 |
3.6904 |
| Cl6 |
1.7801 |
2.7382 |
3.3492 |
2.9137 |
2.9153 |
| 3.6904 |
2.9008 |
| H7 |
2.1446 |
1.0905 |
2.3577 |
2.8052 |
2.9008 |
3.6904 |
| 1.7851 |
| H8 |
2.1446 |
1.0905 |
2.3577 |
2.8052 |
3.6904 |
2.9008 |
1.7851 |
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Maximum atom distance is 4.3341Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
113.894 |
|
C2 |
C1 |
Cl4 |
105.992 |
|
C2 |
C1 |
Cl5 |
111.193 |
|
C2 |
C1 |
Cl6 |
111.193 |
|
Cl4 |
C1 |
Cl5 |
109.208 |
|
Cl4 |
C1 |
Cl6 |
109.208 |
|
Cl5 |
C1 |
Cl6 |
109.941 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.390 |
|
C1 |
C2 |
H8 |
108.390 |
|
Cl3 |
C2 |
H7 |
108.133 |
|
Cl3 |
C2 |
H8 |
108.133 |
|
H7 |
C2 |
H8 |
109.866 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.