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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/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6570 |
-0.8433 |
0.3913 |
|
-0.6658 |
-0.8338 |
0.3967 |
| C2 |
-0.4151 |
-0.0754 |
-0.3644 |
|
0.4161 |
-0.0825 |
-0.3618 |
| Cl3 |
2.3107 |
-0.3134 |
-0.0896 |
|
-2.3129 |
-0.2948 |
-0.0970 |
| H4 |
0.5511 |
-0.6972 |
1.4735 |
|
-0.5635 |
-0.6779 |
1.4778 |
| H5 |
0.5772 |
-1.9107 |
0.1490 |
|
-0.5940 |
-1.9042 |
0.1653 |
| Cl6 |
-2.0038 |
-0.8632 |
-0.0115 |
|
1.9965 |
-0.8801 |
0.0061 |
| Cl7 |
-0.4427 |
1.6616 |
0.0815 |
|
0.4564 |
1.6585 |
0.0670 |
| H8 |
-0.2707 |
-0.1237 |
-1.4493 |
|
0.2761 |
-0.1404 |
-1.4467 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5199 |
1.8019 |
1.0971 |
1.0975 |
2.6912 |
2.7531 |
2.1832 |
| C2 |
1.5199 |
| 2.7500 |
2.1675 |
2.1486 |
1.8081 |
1.7935 |
1.0955 |
| Cl3 |
1.8019 |
2.7500 |
| 2.3847 |
2.3693 |
4.3501 |
3.3928 |
2.9237 |
| H4 |
1.0971 |
2.1675 |
2.3847 |
| 1.7966 |
2.9598 |
2.9136 |
3.0898 |
| H5 |
1.0975 |
2.1486 |
2.3693 |
1.7966 |
| 2.7901 |
3.7156 |
2.5430 |
| Cl6 |
2.6912 |
1.8081 |
4.3501 |
2.9598 |
2.7901 |
| 2.9699 |
2.3702 |
| Cl7 |
2.7531 |
1.7935 |
3.3928 |
2.9136 |
3.7156 |
2.9699 |
| 2.3580 |
| H8 |
2.1832 |
1.0955 |
2.9237 |
3.0898 |
2.5430 |
2.3702 |
2.3580 |
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Maximum atom distance is 4.3501Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.615 |
|
C1 |
C2 |
Cl7 |
112.119 |
|
C2 |
C1 |
Cl3 |
111.473 |
|
Cl6 |
C2 |
Cl7 |
111.097 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.154 |
|
C2 |
C1 |
H4 |
110.797 |
|
C2 |
C1 |
H5 |
109.286 |
|
Cl3 |
C1 |
H4 |
108.222 |
|
Cl3 |
C1 |
H5 |
107.088 |
|
H4 |
C1 |
H5 |
109.895 |
|
Cl6 |
C2 |
H8 |
106.853 |
|
Cl7 |
C2 |
H8 |
106.913 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.