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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
B97D3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6595 |
-0.8432 |
0.3977 |
|
-0.6683 |
-0.8336 |
0.4030 |
| C2 |
-0.4144 |
-0.0731 |
-0.3639 |
|
0.4154 |
-0.0802 |
-0.3613 |
| Cl3 |
2.3170 |
-0.3152 |
-0.0914 |
|
-2.3191 |
-0.2965 |
-0.0988 |
| H4 |
0.5533 |
-0.6912 |
1.4765 |
|
-0.5656 |
-0.6719 |
1.4807 |
| H5 |
0.5748 |
-1.9085 |
0.1576 |
|
-0.5916 |
-1.9019 |
0.1738 |
| Cl6 |
-2.0079 |
-0.8691 |
-0.0131 |
|
2.0005 |
-0.8861 |
0.0045 |
| Cl7 |
-0.4461 |
1.6679 |
0.0815 |
|
0.4599 |
1.6648 |
0.0671 |
| H8 |
-0.2677 |
-0.1237 |
-1.4458 |
|
0.2731 |
-0.1402 |
-1.4433 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5253 |
1.8070 |
1.0946 |
1.0952 |
2.6989 |
2.7619 |
2.1854 |
| C2 |
1.5253 |
| 2.7556 |
2.1693 |
2.1492 |
1.8155 |
1.7973 |
1.0930 |
| Cl3 |
1.8070 |
2.7556 |
| 2.3896 |
2.3740 |
4.3609 |
3.4055 |
2.9243 |
| H4 |
1.0946 |
2.1693 |
2.3896 |
| 1.7949 |
2.9682 |
2.9172 |
3.0880 |
| H5 |
1.0952 |
2.1492 |
2.3740 |
1.7949 |
| 2.7892 |
3.7200 |
2.5429 |
| Cl6 |
2.6989 |
1.8155 |
4.3609 |
2.9682 |
2.7892 |
| 2.9807 |
2.3742 |
| Cl7 |
2.7619 |
1.7973 |
3.4055 |
2.9172 |
3.7200 |
2.9807 |
| 2.3610 |
| H8 |
2.1854 |
1.0930 |
2.9243 |
3.0880 |
2.5429 |
2.3742 |
2.3610 |
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Maximum atom distance is 4.3609Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.462 |
|
C1 |
C2 |
Cl7 |
112.194 |
|
C2 |
C1 |
Cl3 |
111.292 |
|
Cl6 |
C2 |
Cl7 |
111.182 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.109 |
|
C2 |
C1 |
H4 |
110.714 |
|
C2 |
C1 |
H5 |
109.100 |
|
Cl3 |
C1 |
H4 |
108.371 |
|
Cl3 |
C1 |
H5 |
107.205 |
|
H4 |
C1 |
H5 |
110.094 |
|
Cl6 |
C2 |
H8 |
106.788 |
|
Cl7 |
C2 |
H8 |
107.011 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.