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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
MP2/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6589 |
-0.8412 |
0.3838 |
|
-0.6669 |
-0.8324 |
0.3892 |
| C2 |
-0.4184 |
-0.0761 |
-0.3622 |
|
0.4193 |
-0.0828 |
-0.3597 |
| Cl3 |
2.2830 |
-0.3053 |
-0.0880 |
|
-2.2849 |
-0.2886 |
-0.0947 |
| H4 |
0.5398 |
-0.7027 |
1.4549 |
|
-0.5512 |
-0.6844 |
1.4593 |
| H5 |
0.5707 |
-1.8960 |
0.1390 |
|
-0.5859 |
-1.8902 |
0.1550 |
| Cl6 |
-1.9821 |
-0.8467 |
-0.0103 |
|
1.9755 |
-0.8619 |
0.0063 |
| Cl7 |
-0.4356 |
1.6364 |
0.0813 |
|
0.4479 |
1.6337 |
0.0673 |
| H8 |
-0.2636 |
-0.1323 |
-1.4352 |
|
0.2685 |
-0.1482 |
-1.4328 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5174 |
1.7741 |
1.0865 |
1.0865 |
2.6702 |
2.7254 |
2.1593 |
| C2 |
1.5174 |
| 2.7249 |
2.1477 |
2.1311 |
1.7784 |
1.7691 |
1.0856 |
| Cl3 |
1.7741 |
2.7249 |
| 2.3616 |
2.3482 |
4.3000 |
3.3451 |
2.8862 |
| H4 |
1.0865 |
2.1477 |
2.3616 |
| 1.7766 |
2.9201 |
2.8826 |
3.0534 |
| H5 |
1.0865 |
2.1311 |
2.3482 |
1.7766 |
| 2.7641 |
3.6735 |
2.5071 |
| Cl6 |
2.6702 |
1.7784 |
4.3000 |
2.9201 |
2.7641 |
| 2.9267 |
2.3439 |
| Cl7 |
2.7254 |
1.7691 |
3.3451 |
2.8826 |
3.6735 |
2.9267 |
| 2.3362 |
| H8 |
2.1593 |
1.0856 |
2.8862 |
3.0534 |
2.5071 |
2.3439 |
2.3362 |
|
Maximum atom distance is 4.3000Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.969 |
|
C1 |
C2 |
Cl7 |
111.823 |
|
C2 |
C1 |
Cl3 |
111.523 |
|
Cl6 |
C2 |
Cl7 |
111.176 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.018 |
|
C2 |
C1 |
H4 |
110.034 |
|
C2 |
C1 |
H5 |
108.732 |
|
Cl3 |
C1 |
H4 |
108.906 |
|
Cl3 |
C1 |
H5 |
107.916 |
|
H4 |
C1 |
H5 |
109.691 |
|
Cl6 |
C2 |
H8 |
107.371 |
|
Cl7 |
C2 |
H8 |
107.413 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.