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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/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6778 |
-0.8196 |
0.4049 |
|
0.6688 |
-0.8212 |
0.4165 |
| C2 |
-0.4112 |
-0.0786 |
-0.3538 |
|
-0.4102 |
-0.0787 |
-0.3549 |
| Cl3 |
2.3022 |
-0.2866 |
-0.0956 |
|
2.3001 |
-0.3075 |
-0.0818 |
| H4 |
0.5816 |
-0.6588 |
1.4667 |
|
0.5691 |
-0.6487 |
1.4760 |
| H5 |
0.6064 |
-1.8727 |
0.1849 |
|
0.5892 |
-1.8759 |
0.2069 |
| Cl6 |
-1.9672 |
-0.8766 |
-0.0167 |
|
-1.9746 |
-0.8596 |
-0.0170 |
| Cl7 |
-0.4841 |
1.6369 |
0.0804 |
|
-0.4702 |
1.6418 |
0.0613 |
| H8 |
-0.2542 |
-0.1318 |
-1.4163 |
|
-0.2487 |
-0.1442 |
-1.4160 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5201 |
1.7813 |
1.0781 |
1.0783 |
2.6790 |
2.7367 |
2.1583 |
| C2 |
1.5201 |
| 2.7336 |
2.1532 |
2.1318 |
1.7809 |
1.7711 |
1.0753 |
| Cl3 |
1.7813 |
2.7336 |
| 2.3536 |
2.3388 |
4.3107 |
3.3904 |
2.8815 |
| H4 |
1.0781 |
2.1532 |
2.3536 |
| 1.7655 |
2.9571 |
2.8858 |
3.0475 |
| H5 |
1.0783 |
2.1318 |
2.3388 |
1.7655 |
| 2.7670 |
3.6766 |
2.5169 |
| Cl6 |
2.6790 |
1.7809 |
4.3107 |
2.9571 |
2.7670 |
| 2.9200 |
2.3341 |
| Cl7 |
2.7367 |
1.7711 |
3.3904 |
2.8858 |
3.6766 |
2.9200 |
| 2.3283 |
| H8 |
2.1583 |
1.0753 |
2.8815 |
3.0475 |
2.5169 |
2.3341 |
2.3283 |
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Maximum atom distance is 4.3107Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.246 |
|
C1 |
C2 |
Cl7 |
112.288 |
|
C2 |
C1 |
Cl3 |
111.546 |
|
Cl6 |
C2 |
Cl7 |
110.587 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.372 |
|
C2 |
C1 |
H4 |
110.790 |
|
C2 |
C1 |
H5 |
109.072 |
|
Cl3 |
C1 |
H4 |
108.268 |
|
Cl3 |
C1 |
H5 |
107.173 |
|
H4 |
C1 |
H5 |
109.919 |
|
Cl6 |
C2 |
H8 |
107.006 |
|
Cl7 |
C2 |
H8 |
107.226 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.