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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
MP2/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6615 |
-0.8524 |
0.4415 |
|
-0.6708 |
-0.8423 |
0.4470 |
| C2 |
-0.4049 |
-0.0922 |
-0.3698 |
|
0.4058 |
-0.0993 |
-0.3670 |
| Cl3 |
2.3903 |
-0.3331 |
-0.1021 |
|
-2.3926 |
-0.3136 |
-0.1097 |
| H4 |
0.5812 |
-0.6395 |
1.5131 |
|
-0.5935 |
-0.6194 |
1.5167 |
| H5 |
0.5906 |
-1.9268 |
0.2352 |
|
-0.6083 |
-1.9192 |
0.2516 |
| Cl6 |
-2.0751 |
-0.8971 |
-0.0212 |
|
2.0673 |
-0.9150 |
-0.0028 |
| Cl7 |
-0.4600 |
1.7234 |
0.0805 |
|
0.4745 |
1.7201 |
0.0654 |
| H8 |
-0.2489 |
-0.1487 |
-1.4513 |
|
0.2541 |
-0.1653 |
-1.4486 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5406 |
1.8852 |
1.0954 |
1.0963 |
2.7757 |
2.8324 |
2.2151 |
| C2 |
1.5406 |
| 2.8183 |
2.1948 |
2.1733 |
1.8865 |
1.8713 |
1.0942 |
| Cl3 |
1.8852 |
2.8183 |
| 2.4445 |
2.4274 |
4.5016 |
3.5195 |
2.9697 |
| H4 |
1.0954 |
2.1948 |
2.4445 |
| 1.8139 |
3.0783 |
2.9529 |
3.1173 |
| H5 |
1.0963 |
2.1733 |
2.4274 |
1.8139 |
| 2.8692 |
3.8015 |
2.5905 |
| Cl6 |
2.7757 |
1.8865 |
4.5016 |
3.0783 |
2.8692 |
| 3.0799 |
2.4373 |
| Cl7 |
2.8324 |
1.8713 |
3.5195 |
2.9529 |
3.8015 |
3.0799 |
| 2.4280 |
| H8 |
2.2151 |
1.0942 |
2.9697 |
3.1173 |
2.5905 |
2.4373 |
2.4280 |
|
Maximum atom distance is 4.5016Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.755 |
|
C1 |
C2 |
Cl7 |
111.867 |
|
C2 |
C1 |
Cl3 |
110.303 |
|
Cl6 |
C2 |
Cl7 |
110.087 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.347 |
|
C2 |
C1 |
H4 |
111.623 |
|
C2 |
C1 |
H5 |
109.863 |
|
Cl3 |
C1 |
H4 |
107.201 |
|
Cl3 |
C1 |
H5 |
105.955 |
|
H4 |
C1 |
H5 |
111.709 |
|
Cl6 |
C2 |
H8 |
106.670 |
|
Cl7 |
C2 |
H8 |
106.985 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.