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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
MP3=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6671 |
-0.8223 |
0.4035 |
|
-0.6758 |
-0.8126 |
0.4085 |
| C2 |
-0.4193 |
-0.0774 |
-0.3507 |
|
0.4202 |
-0.0843 |
-0.3481 |
| Cl3 |
2.2930 |
-0.3060 |
-0.0957 |
|
-2.2951 |
-0.2876 |
-0.1030 |
| H4 |
0.5487 |
-0.6530 |
1.4722 |
|
-0.5607 |
-0.6339 |
1.4760 |
| H5 |
0.5651 |
-1.8871 |
0.2015 |
|
-0.5819 |
-1.8802 |
0.2174 |
| Cl6 |
-1.9814 |
-0.8606 |
-0.0172 |
|
1.9742 |
-0.8774 |
0.0001 |
| Cl7 |
-0.4504 |
1.6420 |
0.0794 |
|
0.4639 |
1.6388 |
0.0654 |
| H8 |
-0.2402 |
-0.1433 |
-1.4203 |
|
0.2452 |
-0.1592 |
-1.4177 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5179 |
1.7774 |
1.0885 |
1.0886 |
2.6821 |
2.7252 |
2.1472 |
| C2 |
1.5179 |
| 2.7339 |
2.1427 |
2.1329 |
1.7790 |
1.7726 |
1.0864 |
| Cl3 |
1.7774 |
2.7339 |
| 2.3709 |
2.3609 |
4.3110 |
3.3692 |
2.8632 |
| H4 |
1.0885 |
2.1427 |
2.3709 |
| 1.7715 |
2.9433 |
2.8644 |
3.0411 |
| H5 |
1.0886 |
2.1329 |
2.3609 |
1.7715 |
| 2.7544 |
3.6743 |
2.5139 |
| Cl6 |
2.6821 |
1.7790 |
4.3110 |
2.9433 |
2.7544 |
| 2.9353 |
2.3484 |
| Cl7 |
2.7252 |
1.7726 |
3.3692 |
2.8644 |
3.6743 |
2.9353 |
| 2.3410 |
| H8 |
2.1472 |
1.0864 |
2.8632 |
3.0411 |
2.5139 |
2.3484 |
2.3410 |
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Maximum atom distance is 4.3110Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.620 |
|
C1 |
C2 |
Cl7 |
111.592 |
|
C2 |
C1 |
Cl3 |
111.880 |
|
Cl6 |
C2 |
Cl7 |
111.477 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.959 |
|
C2 |
C1 |
H4 |
109.487 |
|
C2 |
C1 |
H5 |
108.707 |
|
Cl3 |
C1 |
H4 |
109.276 |
|
Cl3 |
C1 |
H5 |
108.527 |
|
H4 |
C1 |
H5 |
108.912 |
|
Cl6 |
C2 |
H8 |
107.615 |
|
Cl7 |
C2 |
H8 |
107.496 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.