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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
MP3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6692 |
-0.8203 |
0.4039 |
|
-0.6779 |
-0.8105 |
0.4090 |
| C2 |
-0.4204 |
-0.0766 |
-0.3481 |
|
0.4213 |
-0.0836 |
-0.3454 |
| Cl3 |
2.2953 |
-0.3062 |
-0.0961 |
|
-2.2974 |
-0.2877 |
-0.1035 |
| H4 |
0.5522 |
-0.6518 |
1.4676 |
|
-0.5642 |
-0.6325 |
1.4715 |
| H5 |
0.5667 |
-1.8799 |
0.2026 |
|
-0.5836 |
-1.8729 |
0.2187 |
| Cl6 |
-1.9816 |
-0.8639 |
-0.0176 |
|
1.9742 |
-0.8808 |
-0.0001 |
| Cl7 |
-0.4531 |
1.6440 |
0.0789 |
|
0.4668 |
1.6408 |
0.0646 |
| H8 |
-0.2412 |
-0.1428 |
-1.4127 |
|
0.2462 |
-0.1589 |
-1.4101 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5184 |
1.7773 |
1.0833 |
1.0834 |
2.6844 |
2.7272 |
2.1419 |
| C2 |
1.5184 |
| 2.7370 |
2.1385 |
2.1283 |
1.7794 |
1.7730 |
1.0816 |
| Cl3 |
1.7773 |
2.7370 |
| 2.3671 |
2.3567 |
4.3138 |
3.3746 |
2.8625 |
| H4 |
1.0833 |
2.1385 |
2.3671 |
| 1.7631 |
2.9446 |
2.8653 |
3.0306 |
| H5 |
1.0834 |
2.1283 |
2.3567 |
1.7631 |
| 2.7522 |
3.6705 |
2.5058 |
| Cl6 |
2.6844 |
1.7794 |
4.3138 |
2.9446 |
2.7522 |
| 2.9385 |
2.3442 |
| Cl7 |
2.7272 |
1.7730 |
3.3746 |
2.8653 |
3.6705 |
2.9385 |
| 2.3372 |
| H8 |
2.1419 |
1.0816 |
2.8625 |
3.0306 |
2.5058 |
2.3442 |
2.3372 |
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Maximum atom distance is 4.3138Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.716 |
|
C1 |
C2 |
Cl7 |
111.672 |
|
C2 |
C1 |
Cl3 |
112.058 |
|
Cl6 |
C2 |
Cl7 |
111.620 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.786 |
|
C2 |
C1 |
H4 |
109.426 |
|
C2 |
C1 |
H5 |
108.612 |
|
Cl3 |
C1 |
H4 |
109.273 |
|
Cl3 |
C1 |
H5 |
108.492 |
|
H4 |
C1 |
H5 |
108.924 |
|
Cl6 |
C2 |
H8 |
107.522 |
|
Cl7 |
C2 |
H8 |
107.428 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.