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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=
HF/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.2744 |
0.2772 |
0.0000 |
|
-0.2045 |
0.1830 |
0.2772 |
C2 |
-1.2546 |
0.3697 |
0.0000 |
|
0.9350 |
-0.8366 |
0.3697 |
Cl3 |
-2.0768 |
-1.2001 |
0.0000 |
|
1.5477 |
-1.3848 |
-1.2001 |
Cl4 |
0.8689 |
1.9565 |
0.0000 |
|
-0.6476 |
0.5794 |
1.9565 |
Cl5 |
0.8689 |
-0.5456 |
1.4483 |
|
-1.6133 |
-0.5000 |
-0.5456 |
Cl6 |
0.8689 |
-0.5456 |
-1.4483 |
|
0.3182 |
1.6587 |
-0.5456 |
H7 |
-1.5637 |
0.9052 |
0.8830 |
|
0.5766 |
-1.7007 |
0.9052 |
H8 |
-1.5637 |
0.9052 |
-0.8830 |
|
1.7541 |
-0.3846 |
0.9052 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
C1 |
|
1.5319 |
2.7768 |
1.7814 |
1.7686 |
1.7686 |
2.1338 |
2.1338 |
C2 |
1.5319 |
| 1.7721 |
2.6509 |
2.7286 |
2.7286 |
1.0779 |
1.0779 |
Cl3 |
2.7768 |
1.7721 |
| 4.3176 |
3.3471 |
3.3471 |
2.3400 |
2.3400 |
Cl4 |
1.7814 |
2.6509 |
4.3176 |
| 2.8911 |
2.8911 |
2.7933 |
2.7933 |
Cl5 |
1.7686 |
2.7286 |
3.3471 |
2.8911 |
| 2.8967 |
2.8883 |
3.6685 |
Cl6 |
1.7686 |
2.7286 |
3.3471 |
2.8911 |
2.8967 |
| 3.6685 |
2.8883 |
H7 |
2.1338 |
1.0779 |
2.3400 |
2.7933 |
2.8883 |
3.6685 |
| 1.7660 |
H8 |
2.1338 |
1.0779 |
2.3400 |
2.7933 |
3.6685 |
2.8883 |
1.7660 |
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Maximum atom distance is 4.3176Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl3 |
114.178 |
|
C2 |
C1 |
Cl4 |
106.029 |
C2 |
C1 |
Cl5 |
111.322 |
|
C2 |
C1 |
Cl6 |
111.322 |
Cl4 |
C1 |
Cl5 |
109.050 |
|
Cl4 |
C1 |
Cl6 |
109.050 |
Cl5 |
C1 |
Cl6 |
109.950 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
108.435 |
|
C1 |
C2 |
H8 |
108.435 |
Cl3 |
C2 |
H7 |
107.881 |
|
Cl3 |
C2 |
H8 |
107.881 |
H7 |
C2 |
H8 |
109.998 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.