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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
HF/SDD
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6574 |
-0.8373 |
0.4310 |
|
0.6486 |
-0.8382 |
0.4425 |
| C2 |
-0.3971 |
-0.0932 |
-0.3633 |
|
-0.3962 |
-0.0937 |
-0.3642 |
| Cl3 |
2.3616 |
-0.3146 |
-0.1000 |
|
2.3594 |
-0.3348 |
-0.0860 |
| H4 |
0.5844 |
-0.6397 |
1.4838 |
|
0.5724 |
-0.6293 |
1.4929 |
| H5 |
0.6012 |
-1.8916 |
0.2327 |
|
0.5847 |
-1.8939 |
0.2547 |
| Cl6 |
-2.0369 |
-0.8871 |
-0.0210 |
|
-2.0439 |
-0.8707 |
-0.0214 |
| Cl7 |
-0.4716 |
1.6878 |
0.0798 |
|
-0.4582 |
1.6923 |
0.0605 |
| H8 |
-0.2503 |
-0.1481 |
-1.4212 |
|
-0.2450 |
-0.1605 |
-1.4208 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5155 |
1.8599 |
1.0737 |
1.0742 |
2.7324 |
2.7882 |
2.1748 |
| C2 |
1.5155 |
| 2.7801 |
2.1619 |
2.1415 |
1.8537 |
1.8368 |
1.0695 |
| Cl3 |
1.8599 |
2.7801 |
| 2.4026 |
2.3867 |
4.4363 |
3.4741 |
2.9317 |
| H4 |
1.0737 |
2.1619 |
2.4026 |
| 1.7699 |
3.0326 |
2.9161 |
3.0622 |
| H5 |
1.0742 |
2.1415 |
2.3867 |
1.7699 |
| 2.8342 |
3.7398 |
2.5496 |
| Cl6 |
2.7324 |
1.8537 |
4.4363 |
3.0326 |
2.8342 |
| 3.0150 |
2.3872 |
| Cl7 |
2.7882 |
1.8368 |
3.4741 |
2.9161 |
3.7398 |
3.0150 |
| 2.3817 |
| H8 |
2.1748 |
1.0695 |
2.9317 |
3.0622 |
2.5496 |
2.3872 |
2.3817 |
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Maximum atom distance is 4.4363Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.968 |
|
C1 |
C2 |
Cl7 |
112.202 |
|
C2 |
C1 |
Cl3 |
110.487 |
|
Cl6 |
C2 |
Cl7 |
109.563 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.435 |
|
C2 |
C1 |
H4 |
112.100 |
|
C2 |
C1 |
H5 |
110.410 |
|
Cl3 |
C1 |
H4 |
106.893 |
|
Cl3 |
C1 |
H5 |
105.727 |
|
H4 |
C1 |
H5 |
110.975 |
|
Cl6 |
C2 |
H8 |
106.389 |
|
Cl7 |
C2 |
H8 |
107.092 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.