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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
B1B95/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6537 |
-0.8555 |
0.4296 |
|
-0.6623 |
-0.8461 |
0.4350 |
| C2 |
-0.4054 |
-0.0879 |
-0.3675 |
|
0.4063 |
-0.0946 |
-0.3649 |
| Cl3 |
2.3629 |
-0.3322 |
-0.0997 |
|
-2.3650 |
-0.3143 |
-0.1069 |
| H4 |
0.5700 |
-0.6650 |
1.5058 |
|
-0.5819 |
-0.6458 |
1.5096 |
| H5 |
0.5797 |
-1.9290 |
0.2157 |
|
-0.5960 |
-1.9221 |
0.2317 |
| Cl6 |
-2.0592 |
-0.8807 |
-0.0197 |
|
2.0521 |
-0.8972 |
-0.0021 |
| Cl7 |
-0.4441 |
1.7067 |
0.0815 |
|
0.4574 |
1.7038 |
0.0670 |
| H8 |
-0.2531 |
-0.1414 |
-1.4503 |
|
0.2583 |
-0.1575 |
-1.4477 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5318 |
1.8643 |
1.0961 |
1.0971 |
2.7499 |
2.8091 |
2.2060 |
| C2 |
1.5318 |
| 2.7919 |
2.1895 |
2.1680 |
1.8667 |
1.8503 |
1.0947 |
| Cl3 |
1.8643 |
2.7919 |
| 2.4296 |
2.4144 |
4.4566 |
3.4740 |
2.9503 |
| H4 |
1.0961 |
2.1895 |
2.4296 |
| 1.8061 |
3.0473 |
2.9465 |
3.1129 |
| H5 |
1.0971 |
2.1680 |
2.4144 |
1.8061 |
| 2.8491 |
3.7795 |
2.5815 |
| Cl6 |
2.7499 |
1.8667 |
4.4566 |
3.0473 |
2.8491 |
| 3.0518 |
2.4197 |
| Cl7 |
2.8091 |
1.8503 |
3.4740 |
2.9465 |
3.7795 |
3.0518 |
| 2.4080 |
| H8 |
2.2060 |
1.0947 |
2.9503 |
3.1129 |
2.5815 |
2.4197 |
2.4080 |
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Maximum atom distance is 4.4566Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.620 |
|
C1 |
C2 |
Cl7 |
111.976 |
|
C2 |
C1 |
Cl3 |
110.208 |
|
Cl6 |
C2 |
Cl7 |
110.378 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.206 |
|
C2 |
C1 |
H4 |
111.783 |
|
C2 |
C1 |
H5 |
110.015 |
|
Cl3 |
C1 |
H4 |
107.453 |
|
Cl3 |
C1 |
H5 |
106.330 |
|
H4 |
C1 |
H5 |
110.878 |
|
Cl6 |
C2 |
H8 |
106.662 |
|
Cl7 |
C2 |
H8 |
106.882 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.