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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6559 |
-0.8401 |
0.3877 |
|
-0.6648 |
-0.8305 |
0.3932 |
| C2 |
-0.4191 |
-0.0755 |
-0.3630 |
|
0.4200 |
-0.0828 |
-0.3603 |
| Cl3 |
2.2794 |
-0.3083 |
-0.0891 |
|
-2.2815 |
-0.2898 |
-0.0964 |
| H4 |
0.5373 |
-0.6921 |
1.4607 |
|
-0.5498 |
-0.6726 |
1.4652 |
| H5 |
0.5669 |
-1.8992 |
0.1468 |
|
-0.5838 |
-1.8927 |
0.1634 |
| Cl6 |
-1.9822 |
-0.8443 |
-0.0110 |
|
1.9749 |
-0.8612 |
0.0067 |
| Cl7 |
-0.4305 |
1.6361 |
0.0814 |
|
0.4441 |
1.6331 |
0.0668 |
| H8 |
-0.2584 |
-0.1334 |
-1.4374 |
|
0.2637 |
-0.1502 |
-1.4348 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5178 |
1.7736 |
1.0896 |
1.0897 |
2.6681 |
2.7214 |
2.1602 |
| C2 |
1.5178 |
| 2.7223 |
2.1496 |
2.1348 |
1.7772 |
1.7684 |
1.0879 |
| Cl3 |
1.7736 |
2.7223 |
| 2.3631 |
2.3492 |
4.2959 |
3.3396 |
2.8790 |
| H4 |
1.0896 |
2.1496 |
2.3631 |
| 1.7845 |
2.9218 |
2.8740 |
3.0568 |
| H5 |
1.0897 |
2.1348 |
2.3492 |
1.7845 |
| 2.7633 |
3.6738 |
2.5117 |
| Cl6 |
2.6681 |
1.7772 |
4.2959 |
2.9218 |
2.7633 |
| 2.9272 |
2.3477 |
| Cl7 |
2.7214 |
1.7684 |
3.3396 |
2.8740 |
3.6738 |
2.9272 |
| 2.3382 |
| H8 |
2.1602 |
1.0879 |
2.8790 |
3.0568 |
2.5117 |
2.3477 |
2.3382 |
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Maximum atom distance is 4.2959Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.883 |
|
C1 |
C2 |
Cl7 |
111.585 |
|
C2 |
C1 |
Cl3 |
111.360 |
|
Cl6 |
C2 |
Cl7 |
111.298 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.921 |
|
C2 |
C1 |
H4 |
109.967 |
|
C2 |
C1 |
H5 |
108.804 |
|
Cl3 |
C1 |
H4 |
108.886 |
|
Cl3 |
C1 |
H5 |
107.862 |
|
H4 |
C1 |
H5 |
109.932 |
|
Cl6 |
C2 |
H8 |
107.608 |
|
Cl7 |
C2 |
H8 |
107.495 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.