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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
wB97X-D/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6736 |
-0.8170 |
0.4060 |
|
-0.6823 |
-0.8072 |
0.4110 |
| C2 |
-0.4153 |
-0.0796 |
-0.3477 |
|
0.4162 |
-0.0865 |
-0.3450 |
| Cl3 |
2.2985 |
-0.2993 |
-0.0969 |
|
-2.3005 |
-0.2811 |
-0.1045 |
| H4 |
0.5654 |
-0.6460 |
1.4738 |
|
-0.5775 |
-0.6265 |
1.4775 |
| H5 |
0.5812 |
-1.8808 |
0.2049 |
|
-0.5978 |
-1.8737 |
0.2211 |
| Cl6 |
-1.9772 |
-0.8692 |
-0.0180 |
|
1.9699 |
-0.8858 |
-0.0002 |
| Cl7 |
-0.4655 |
1.6417 |
0.0790 |
|
0.4789 |
1.6385 |
0.0647 |
| H8 |
-0.2446 |
-0.1394 |
-1.4175 |
|
0.2498 |
-0.1557 |
-1.4148 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5158 |
1.7779 |
1.0868 |
1.0866 |
2.6850 |
2.7294 |
2.1511 |
| C2 |
1.5158 |
| 2.7342 |
2.1449 |
2.1314 |
1.7809 |
1.7741 |
1.0849 |
| Cl3 |
1.7779 |
2.7342 |
| 2.3645 |
2.3540 |
4.3142 |
3.3821 |
2.8700 |
| H4 |
1.0868 |
2.1449 |
2.3645 |
| 1.7705 |
2.9563 |
2.8709 |
3.0450 |
| H5 |
1.0866 |
2.1314 |
2.3540 |
1.7705 |
| 2.7601 |
3.6769 |
2.5192 |
| Cl6 |
2.6850 |
1.7809 |
4.3142 |
2.9563 |
2.7601 |
| 2.9325 |
2.3437 |
| Cl7 |
2.7294 |
1.7741 |
3.3821 |
2.8709 |
3.6769 |
2.9325 |
| 2.3368 |
| H8 |
2.1511 |
1.0849 |
2.8700 |
3.0450 |
2.5192 |
2.3437 |
2.3368 |
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Maximum atom distance is 4.3142Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.802 |
|
C1 |
C2 |
Cl7 |
111.885 |
|
C2 |
C1 |
Cl3 |
111.978 |
|
Cl6 |
C2 |
Cl7 |
111.151 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.511 |
|
C2 |
C1 |
H4 |
109.908 |
|
C2 |
C1 |
H5 |
108.854 |
|
Cl3 |
C1 |
H4 |
108.851 |
|
Cl3 |
C1 |
H5 |
108.088 |
|
H4 |
C1 |
H5 |
109.106 |
|
Cl6 |
C2 |
H8 |
107.221 |
|
Cl7 |
C2 |
H8 |
107.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.