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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/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6625 |
-0.8434 |
0.4492 |
|
-0.6717 |
-0.8333 |
0.4545 |
| C2 |
-0.4006 |
-0.0861 |
-0.3648 |
|
0.4015 |
-0.0931 |
-0.3620 |
| Cl3 |
2.3953 |
-0.3302 |
-0.1051 |
|
-2.3976 |
-0.3109 |
-0.1129 |
| H4 |
0.5935 |
-0.6271 |
1.5218 |
|
-0.6057 |
-0.6068 |
1.5252 |
| H5 |
0.5957 |
-1.9211 |
0.2522 |
|
-0.6133 |
-1.9134 |
0.2685 |
| Cl6 |
-2.0687 |
-0.9098 |
-0.0242 |
|
2.0609 |
-0.9275 |
-0.0056 |
| Cl7 |
-0.4744 |
1.7262 |
0.0803 |
|
0.4887 |
1.7228 |
0.0654 |
| H8 |
-0.2497 |
-0.1399 |
-1.4479 |
|
0.2550 |
-0.1564 |
-1.4453 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5383 |
1.8903 |
1.0964 |
1.0976 |
2.7727 |
2.8340 |
2.2194 |
| C2 |
1.5383 |
| 2.8186 |
2.2000 |
2.1773 |
1.8912 |
1.8676 |
1.0949 |
| Cl3 |
1.8903 |
2.8186 |
| 2.4458 |
2.4284 |
4.5022 |
3.5353 |
2.9724 |
| H4 |
1.0964 |
2.2000 |
2.4458 |
| 1.8128 |
3.0914 |
2.9591 |
3.1253 |
| H5 |
1.0976 |
2.1773 |
2.4284 |
1.8128 |
| 2.8632 |
3.8049 |
2.6034 |
| Cl6 |
2.7727 |
1.8912 |
4.5022 |
3.0914 |
2.8632 |
| 3.0824 |
2.4348 |
| Cl7 |
2.8340 |
1.8676 |
3.5353 |
2.9591 |
3.8049 |
3.0824 |
| 2.4224 |
| H8 |
2.2194 |
1.0949 |
2.9724 |
3.1253 |
2.6034 |
2.4348 |
2.4224 |
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Maximum atom distance is 4.5022Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.447 |
|
C1 |
C2 |
Cl7 |
112.268 |
|
C2 |
C1 |
Cl3 |
110.165 |
|
Cl6 |
C2 |
Cl7 |
110.176 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.824 |
|
C2 |
C1 |
H4 |
112.146 |
|
C2 |
C1 |
H5 |
110.268 |
|
Cl3 |
C1 |
H4 |
106.918 |
|
Cl3 |
C1 |
H5 |
105.648 |
|
H4 |
C1 |
H5 |
111.438 |
|
Cl6 |
C2 |
H8 |
106.163 |
|
Cl7 |
C2 |
H8 |
106.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.