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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
PBEPBE/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6703 |
-0.8243 |
0.4044 |
|
-0.6791 |
-0.8146 |
0.4094 |
| C2 |
-0.4194 |
-0.0765 |
-0.3482 |
|
0.4203 |
-0.0835 |
-0.3455 |
| Cl3 |
2.2993 |
-0.3079 |
-0.0968 |
|
-2.3014 |
-0.2894 |
-0.1042 |
| H4 |
0.5619 |
-0.6558 |
1.4830 |
|
-0.5740 |
-0.6365 |
1.4868 |
| H5 |
0.5734 |
-1.8977 |
0.1979 |
|
-0.5903 |
-1.8908 |
0.2138 |
| Cl6 |
-1.9880 |
-0.8658 |
-0.0175 |
|
1.9807 |
-0.8826 |
-0.0000 |
| Cl7 |
-0.4521 |
1.6498 |
0.0796 |
|
0.4657 |
1.6466 |
0.0656 |
| H8 |
-0.2484 |
-0.1347 |
-1.4297 |
|
0.2536 |
-0.1508 |
-1.4272 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5209 |
1.7809 |
1.0971 |
1.0974 |
2.6919 |
2.7361 |
2.1642 |
| C2 |
1.5209 |
| 2.7401 |
2.1568 |
2.1449 |
1.7869 |
1.7788 |
1.0965 |
| Cl3 |
1.7809 |
2.7401 |
| 2.3739 |
2.3650 |
4.3242 |
3.3814 |
2.8806 |
| H4 |
1.0971 |
2.1568 |
2.3739 |
| 1.7872 |
2.9661 |
2.8833 |
3.0680 |
| H5 |
1.0974 |
2.1449 |
2.3650 |
1.7872 |
| 2.7699 |
3.6946 |
2.5363 |
| Cl6 |
2.6919 |
1.7869 |
4.3242 |
2.9661 |
2.7699 |
| 2.9490 |
2.3569 |
| Cl7 |
2.7361 |
1.7788 |
3.3814 |
2.8833 |
3.6946 |
2.9490 |
| 2.3460 |
| H8 |
2.1642 |
1.0965 |
2.8806 |
3.0680 |
2.5363 |
2.3569 |
2.3460 |
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Maximum atom distance is 4.3242Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.678 |
|
C1 |
C2 |
Cl7 |
111.796 |
|
C2 |
C1 |
Cl3 |
111.935 |
|
Cl6 |
C2 |
Cl7 |
111.593 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.508 |
|
C2 |
C1 |
H4 |
109.889 |
|
C2 |
C1 |
H5 |
108.936 |
|
Cl3 |
C1 |
H4 |
108.820 |
|
Cl3 |
C1 |
H5 |
108.148 |
|
H4 |
C1 |
H5 |
109.058 |
|
Cl6 |
C2 |
H8 |
107.216 |
|
Cl7 |
C2 |
H8 |
106.951 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.