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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 |
0.6562 |
-0.8484 |
0.4300 |
|
-0.6652 |
-0.8385 |
0.4355 |
| C2 |
-0.3989 |
-0.0966 |
-0.3651 |
|
0.3997 |
-0.1036 |
-0.3623 |
| Cl3 |
2.3886 |
-0.3281 |
-0.0988 |
|
-2.3908 |
-0.3092 |
-0.1062 |
| H4 |
0.5775 |
-0.6510 |
1.5032 |
|
-0.5895 |
-0.6311 |
1.5070 |
| H5 |
0.5913 |
-1.9219 |
0.2254 |
|
-0.6084 |
-1.9146 |
0.2418 |
| Cl6 |
-2.0687 |
-0.8949 |
-0.0202 |
|
2.0612 |
-0.9122 |
-0.0021 |
| Cl7 |
-0.4647 |
1.7167 |
0.0793 |
|
0.4787 |
1.7134 |
0.0643 |
| H8 |
-0.2506 |
-0.1495 |
-1.4443 |
|
0.2557 |
-0.1660 |
-1.4416 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5201 |
1.8845 |
1.0940 |
1.0948 |
2.7622 |
2.8211 |
2.1963 |
| C2 |
1.5201 |
| 2.8097 |
2.1798 |
2.1589 |
1.8826 |
1.8681 |
1.0906 |
| Cl3 |
1.8845 |
2.8097 |
| 2.4394 |
2.4239 |
4.4938 |
3.5149 |
2.9678 |
| H4 |
1.0940 |
2.1798 |
2.4394 |
| 1.8023 |
3.0631 |
2.9529 |
3.1024 |
| H5 |
1.0948 |
2.1589 |
2.4239 |
1.8023 |
| 2.8619 |
3.7915 |
2.5764 |
| Cl6 |
2.7622 |
1.8826 |
4.4938 |
3.0631 |
2.8619 |
| 3.0664 |
2.4267 |
| Cl7 |
2.8211 |
1.8681 |
3.5149 |
2.9529 |
3.7915 |
3.0664 |
| 2.4186 |
| H8 |
2.1963 |
1.0906 |
2.9678 |
3.1024 |
2.5764 |
2.4267 |
2.4186 |
|
Maximum atom distance is 4.4938Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.067 |
|
C1 |
C2 |
Cl7 |
112.335 |
|
C2 |
C1 |
Cl3 |
110.779 |
|
Cl6 |
C2 |
Cl7 |
109.677 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.533 |
|
C2 |
C1 |
H4 |
111.962 |
|
C2 |
C1 |
H5 |
110.244 |
|
Cl3 |
C1 |
H4 |
106.953 |
|
Cl3 |
C1 |
H5 |
105.825 |
|
H4 |
C1 |
H5 |
110.856 |
|
Cl6 |
C2 |
H8 |
106.339 |
|
Cl7 |
C2 |
H8 |
106.694 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.