|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2ClCHCl2 (1,1,2-trichloroethane)
1A C1
1910171554
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 INChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N
MP2/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6553 |
-0.8390 |
0.3907 |
|
-0.6641 |
-0.8295 |
0.3959 |
| C2 |
-0.4172 |
-0.0759 |
-0.3630 |
|
0.4181 |
-0.0830 |
-0.3603 |
| Cl3 |
2.2812 |
-0.3079 |
-0.0900 |
|
-2.2833 |
-0.2896 |
-0.0971 |
| H4 |
0.5406 |
-0.6873 |
1.4633 |
|
-0.5528 |
-0.6683 |
1.4675 |
| H5 |
0.5693 |
-1.8987 |
0.1535 |
|
-0.5860 |
-1.8923 |
0.1696 |
| Cl6 |
-1.9826 |
-0.8459 |
-0.0117 |
|
1.9754 |
-0.8626 |
0.0054 |
| Cl7 |
-0.4328 |
1.6367 |
0.0814 |
|
0.4463 |
1.6337 |
0.0673 |
| H8 |
-0.2575 |
-0.1338 |
-1.4379 |
|
0.2627 |
-0.1501 |
-1.4354 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5167 |
1.7767 |
1.0894 |
1.0894 |
2.6684 |
2.7219 |
2.1620 |
| C2 |
1.5167 |
| 2.7221 |
2.1509 |
2.1360 |
1.7795 |
1.7694 |
1.0883 |
| Cl3 |
1.7767 |
2.7221 |
| 2.3635 |
2.3496 |
4.2983 |
3.3432 |
2.8796 |
| H4 |
1.0894 |
2.1509 |
2.3635 |
| 1.7844 |
2.9270 |
2.8737 |
3.0595 |
| H5 |
1.0894 |
2.1360 |
2.3496 |
1.7844 |
| 2.7654 |
3.6754 |
2.5162 |
| Cl6 |
2.6684 |
1.7795 |
4.2983 |
2.9270 |
2.7654 |
| 2.9281 |
2.3488 |
| Cl7 |
2.7219 |
1.7694 |
3.3432 |
2.8737 |
3.6754 |
2.9281 |
| 2.3396 |
| H8 |
2.1620 |
1.0883 |
2.8796 |
3.0595 |
2.5162 |
2.3488 |
2.3396 |
|
Maximum atom distance is 4.2983Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.835 |
|
C1 |
C2 |
Cl7 |
111.615 |
|
C2 |
C1 |
Cl3 |
111.243 |
|
Cl6 |
C2 |
Cl7 |
111.193 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.116 |
|
C2 |
C1 |
H4 |
110.165 |
|
C2 |
C1 |
H5 |
108.992 |
|
Cl3 |
C1 |
H4 |
108.730 |
|
Cl3 |
C1 |
H5 |
107.706 |
|
H4 |
C1 |
H5 |
109.968 |
|
Cl6 |
C2 |
H8 |
107.519 |
|
Cl7 |
C2 |
H8 |
107.507 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.