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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
BLYP/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6637 |
-0.8390 |
0.4084 |
|
-0.6725 |
-0.8294 |
0.4136 |
| C2 |
-0.4109 |
-0.0770 |
-0.3614 |
|
0.4119 |
-0.0840 |
-0.3587 |
| Cl3 |
2.3452 |
-0.3150 |
-0.0947 |
|
-2.3473 |
-0.2964 |
-0.1024 |
| H4 |
0.5742 |
-0.6746 |
1.4862 |
|
-0.5866 |
-0.6550 |
1.4901 |
| H5 |
0.5920 |
-1.9070 |
0.1806 |
|
-0.6088 |
-1.9001 |
0.1967 |
| Cl6 |
-2.0234 |
-0.8857 |
-0.0158 |
|
2.0159 |
-0.9027 |
0.0023 |
| Cl7 |
-0.4638 |
1.6833 |
0.0807 |
|
0.4776 |
1.6801 |
0.0662 |
| H8 |
-0.2690 |
-0.1254 |
-1.4426 |
|
0.2745 |
-0.1420 |
-1.4400 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5258 |
1.8317 |
1.0939 |
1.0944 |
2.7207 |
2.7822 |
2.1921 |
| C2 |
1.5258 |
| 2.7792 |
2.1774 |
2.1560 |
1.8367 |
1.8157 |
1.0916 |
| Cl3 |
1.8317 |
2.7792 |
| 2.4010 |
2.3841 |
4.4064 |
3.4517 |
2.9474 |
| H4 |
1.0939 |
2.1774 |
2.4010 |
| 1.7954 |
3.0080 |
2.9347 |
3.0968 |
| H5 |
1.0944 |
2.1560 |
2.3841 |
1.7954 |
| 2.8145 |
3.7437 |
2.5593 |
| Cl6 |
2.7207 |
1.8367 |
4.4064 |
3.0080 |
2.8145 |
| 3.0069 |
2.3857 |
| Cl7 |
2.7822 |
1.8157 |
3.4517 |
2.9347 |
3.7437 |
3.0069 |
| 2.3727 |
| H8 |
2.1921 |
1.0916 |
2.9474 |
3.0968 |
2.5593 |
2.3857 |
2.3727 |
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Maximum atom distance is 4.4064Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.666 |
|
C1 |
C2 |
Cl7 |
112.450 |
|
C2 |
C1 |
Cl3 |
111.412 |
|
Cl6 |
C2 |
Cl7 |
110.823 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.710 |
|
C2 |
C1 |
H4 |
111.373 |
|
C2 |
C1 |
H5 |
109.646 |
|
Cl3 |
C1 |
H4 |
107.621 |
|
Cl3 |
C1 |
H5 |
106.387 |
|
H4 |
C1 |
H5 |
110.269 |
|
Cl6 |
C2 |
H8 |
106.316 |
|
Cl7 |
C2 |
H8 |
106.736 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.