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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
B3LYP/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6615 |
-0.8323 |
0.4035 |
|
-0.6703 |
-0.8226 |
0.4086 |
| C2 |
-0.4083 |
-0.0795 |
-0.3594 |
|
0.4092 |
-0.0865 |
-0.3567 |
| Cl3 |
2.3224 |
-0.3077 |
-0.0932 |
|
-2.3245 |
-0.2889 |
-0.1009 |
| H4 |
0.5664 |
-0.6697 |
1.4730 |
|
-0.5787 |
-0.6502 |
1.4770 |
| H5 |
0.5874 |
-1.8922 |
0.1765 |
|
-0.6043 |
-1.8853 |
0.1925 |
| Cl6 |
-2.0007 |
-0.8771 |
-0.0152 |
|
1.9932 |
-0.8941 |
0.0027 |
| Cl7 |
-0.4634 |
1.6649 |
0.0801 |
|
0.4773 |
1.6616 |
0.0657 |
| H8 |
-0.2621 |
-0.1284 |
-1.4319 |
|
0.2675 |
-0.1448 |
-1.4294 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5143 |
1.8112 |
1.0860 |
1.0864 |
2.6953 |
2.7579 |
2.1719 |
| C2 |
1.5143 |
| 2.7531 |
2.1578 |
2.1365 |
1.8140 |
1.7997 |
1.0836 |
| Cl3 |
1.8112 |
2.7531 |
| 2.3807 |
2.3650 |
4.3612 |
3.4179 |
2.9161 |
| H4 |
1.0860 |
2.1578 |
2.3807 |
| 1.7821 |
2.9745 |
2.9071 |
3.0689 |
| H5 |
1.0864 |
2.1365 |
2.3650 |
1.7821 |
| 2.7867 |
3.7103 |
2.5337 |
| Cl6 |
2.6953 |
1.8140 |
4.3612 |
2.9745 |
2.7867 |
| 2.9722 |
2.3645 |
| Cl7 |
2.7579 |
1.7997 |
3.4179 |
2.9071 |
3.7103 |
2.9722 |
| 2.3543 |
| H8 |
2.1719 |
1.0836 |
2.9161 |
3.0689 |
2.5337 |
2.3645 |
2.3543 |
|
Maximum atom distance is 4.3612Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.814 |
|
C1 |
C2 |
Cl7 |
112.366 |
|
C2 |
C1 |
Cl3 |
111.447 |
|
Cl6 |
C2 |
Cl7 |
110.667 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.389 |
|
C2 |
C1 |
H4 |
111.089 |
|
C2 |
C1 |
H5 |
109.368 |
|
Cl3 |
C1 |
H4 |
107.877 |
|
Cl3 |
C1 |
H5 |
106.725 |
|
H4 |
C1 |
H5 |
110.236 |
|
Cl6 |
C2 |
H8 |
106.643 |
|
Cl7 |
C2 |
H8 |
106.835 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.