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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6072 |
-0.8828 |
0.4200 |
|
-0.6164 |
-0.8735 |
0.4259 |
| C2 |
-0.3924 |
-0.0972 |
-0.3911 |
|
0.3933 |
-0.1044 |
-0.3884 |
| Cl3 |
2.3516 |
-0.3565 |
-0.0913 |
|
-2.3541 |
-0.3376 |
-0.0983 |
| H4 |
0.5123 |
-0.6834 |
1.4944 |
|
-0.5246 |
-0.6643 |
1.4987 |
| H5 |
0.5391 |
-1.9548 |
0.1895 |
|
-0.5565 |
-1.9482 |
0.2062 |
| Cl6 |
-2.0889 |
-0.8388 |
-0.0142 |
|
2.0817 |
-0.8565 |
0.0034 |
| Cl7 |
-0.3856 |
1.7055 |
0.0830 |
|
0.3997 |
1.7029 |
0.0681 |
| H8 |
-0.2513 |
-0.1536 |
-1.4752 |
|
0.2565 |
-0.1702 |
-1.4725 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5081 |
1.8925 |
1.0969 |
1.0985 |
2.7311 |
2.7926 |
2.2047 |
| C2 |
1.5081 |
| 2.7725 |
2.1719 |
2.1576 |
1.8894 |
1.8640 |
1.0947 |
| Cl3 |
1.8925 |
2.7725 |
| 2.4504 |
2.4328 |
4.4673 |
3.4314 |
2.9550 |
| H4 |
1.0969 |
2.1719 |
2.4504 |
| 1.8220 |
3.0110 |
2.9163 |
3.1116 |
| H5 |
1.0985 |
2.1576 |
2.4328 |
1.8220 |
| 2.8623 |
3.7767 |
2.5768 |
| Cl6 |
2.7311 |
1.8894 |
4.4673 |
3.0110 |
2.8623 |
| 3.0633 |
2.4456 |
| Cl7 |
2.7926 |
1.8640 |
3.4314 |
2.9163 |
3.7767 |
3.0633 |
| 2.4295 |
| H8 |
2.2047 |
1.0947 |
2.9550 |
3.1116 |
2.5768 |
2.4456 |
2.4295 |
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Maximum atom distance is 4.4673Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
106.459 |
|
C1 |
C2 |
Cl7 |
111.382 |
|
C2 |
C1 |
Cl3 |
108.711 |
|
Cl6 |
C2 |
Cl7 |
109.396 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.858 |
|
C2 |
C1 |
H4 |
112.010 |
|
C2 |
C1 |
H5 |
110.758 |
|
Cl3 |
C1 |
H4 |
107.083 |
|
Cl3 |
C1 |
H5 |
105.771 |
|
H4 |
C1 |
H5 |
112.186 |
|
Cl6 |
C2 |
H8 |
107.043 |
|
Cl7 |
C2 |
H8 |
107.534 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.