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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 CH2ClCHCl2 (1,1,2-trichloroethane)
1A C1
1910171554
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 INChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N
CCD/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6658 |
-0.8370 |
0.3892 |
|
-0.6739 |
-0.8279 |
0.3945 |
| C2 |
-0.4182 |
-0.0775 |
-0.3599 |
|
0.4191 |
-0.0843 |
-0.3573 |
| Cl3 |
2.2921 |
-0.3013 |
-0.0900 |
|
-2.2940 |
-0.2845 |
-0.0969 |
| H4 |
0.5511 |
-0.6940 |
1.4597 |
|
-0.5626 |
-0.6754 |
1.4640 |
| H5 |
0.5804 |
-1.8933 |
0.1517 |
|
-0.5957 |
-1.8872 |
0.1677 |
| Cl6 |
-1.9826 |
-0.8552 |
-0.0120 |
|
1.9760 |
-0.8705 |
0.0049 |
| Cl7 |
-0.4481 |
1.6393 |
0.0811 |
|
0.4604 |
1.6365 |
0.0670 |
| H8 |
-0.2606 |
-0.1343 |
-1.4314 |
|
0.2655 |
-0.1503 |
-1.4289 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5208 |
1.7781 |
1.0861 |
1.0861 |
2.6787 |
2.7327 |
2.1602 |
| C2 |
1.5208 |
| 2.7328 |
2.1518 |
2.1345 |
1.7814 |
1.7728 |
1.0845 |
| Cl3 |
1.7781 |
2.7328 |
| 2.3637 |
2.3501 |
4.3112 |
3.3621 |
2.8885 |
| H4 |
1.0861 |
2.1518 |
2.3637 |
| 1.7747 |
2.9345 |
2.8885 |
3.0546 |
| H5 |
1.0861 |
2.1345 |
2.3501 |
1.7747 |
| 2.7701 |
3.6800 |
2.5115 |
| Cl6 |
2.6787 |
1.7814 |
4.3112 |
2.9345 |
2.7701 |
| 2.9302 |
2.3452 |
| Cl7 |
2.7327 |
1.7728 |
3.3621 |
2.8885 |
3.6800 |
2.9302 |
| 2.3385 |
| H8 |
2.1602 |
1.0845 |
2.8885 |
3.0546 |
2.5115 |
2.3452 |
2.3385 |
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Maximum atom distance is 4.3112Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.166 |
|
C1 |
C2 |
Cl7 |
111.909 |
|
C2 |
C1 |
Cl3 |
111.638 |
|
Cl6 |
C2 |
Cl7 |
111.060 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.911 |
|
C2 |
C1 |
H4 |
110.151 |
|
C2 |
C1 |
H5 |
108.784 |
|
Cl3 |
C1 |
H4 |
108.820 |
|
Cl3 |
C1 |
H5 |
107.820 |
|
H4 |
C1 |
H5 |
109.582 |
|
Cl6 |
C2 |
H8 |
107.322 |
|
Cl7 |
C2 |
H8 |
107.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.