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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
BLYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6678 |
-0.8403 |
0.4071 |
|
-0.6758 |
-0.8313 |
0.4124 |
| C2 |
-0.4125 |
-0.0759 |
-0.3630 |
|
0.4135 |
-0.0826 |
-0.3605 |
| Cl3 |
2.3458 |
-0.3141 |
-0.0940 |
|
-2.3477 |
-0.2974 |
-0.1008 |
| H4 |
0.5712 |
-0.6786 |
1.4872 |
|
-0.5824 |
-0.6597 |
1.4913 |
| H5 |
0.5893 |
-1.9096 |
0.1748 |
|
-0.6044 |
-1.9034 |
0.1909 |
| Cl6 |
-2.0219 |
-0.8887 |
-0.0151 |
|
2.0152 |
-0.9040 |
0.0020 |
| Cl7 |
-0.4664 |
1.6857 |
0.0810 |
|
0.4788 |
1.6829 |
0.0666 |
| H8 |
-0.2683 |
-0.1234 |
-1.4472 |
|
0.2734 |
-0.1396 |
-1.4448 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5311 |
1.8286 |
1.0965 |
1.0971 |
2.7231 |
2.7881 |
2.1973 |
| C2 |
1.5311 |
| 2.7816 |
2.1804 |
2.1576 |
1.8363 |
1.8175 |
1.0947 |
| Cl3 |
1.8286 |
2.7816 |
| 2.4046 |
2.3882 |
4.4060 |
3.4551 |
2.9497 |
| H4 |
1.0965 |
2.1804 |
2.4046 |
| 1.7995 |
3.0043 |
2.9400 |
3.1022 |
| H5 |
1.0971 |
2.1576 |
2.3882 |
1.7995 |
| 2.8101 |
3.7483 |
2.5606 |
| Cl6 |
2.7231 |
1.8363 |
4.4060 |
3.0043 |
2.8101 |
| 3.0094 |
2.3899 |
| Cl7 |
2.7881 |
1.8175 |
3.4551 |
2.9400 |
3.7483 |
3.0094 |
| 2.3764 |
| H8 |
2.1973 |
1.0947 |
2.9497 |
3.1022 |
2.5606 |
2.3899 |
2.3764 |
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Maximum atom distance is 4.4060Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.586 |
|
C1 |
C2 |
Cl7 |
112.452 |
|
C2 |
C1 |
Cl3 |
111.468 |
|
Cl6 |
C2 |
Cl7 |
110.904 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.548 |
|
C2 |
C1 |
H4 |
111.079 |
|
C2 |
C1 |
H5 |
109.248 |
|
Cl3 |
C1 |
H4 |
107.960 |
|
Cl3 |
C1 |
H5 |
106.748 |
|
H4 |
C1 |
H5 |
110.242 |
|
Cl6 |
C2 |
H8 |
106.490 |
|
Cl7 |
C2 |
H8 |
106.732 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.