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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
B3LYP/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6672 |
-0.8358 |
0.3996 |
|
-0.6752 |
-0.8267 |
0.4049 |
| C2 |
-0.4130 |
-0.0773 |
-0.3600 |
|
0.4139 |
-0.0839 |
-0.3574 |
| Cl3 |
2.3188 |
-0.3057 |
-0.0926 |
|
-2.3207 |
-0.2889 |
-0.0995 |
| H4 |
0.5656 |
-0.6813 |
1.4735 |
|
-0.5769 |
-0.6624 |
1.4777 |
| H5 |
0.5880 |
-1.8980 |
0.1674 |
|
-0.6032 |
-1.8918 |
0.1835 |
| Cl6 |
-1.9989 |
-0.8746 |
-0.0142 |
|
1.9922 |
-0.8899 |
0.0028 |
| Cl7 |
-0.4619 |
1.6617 |
0.0808 |
|
0.4743 |
1.6588 |
0.0665 |
| H8 |
-0.2640 |
-0.1268 |
-1.4366 |
|
0.2690 |
-0.1429 |
-1.4342 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5228 |
1.8031 |
1.0898 |
1.0902 |
2.6983 |
2.7593 |
2.1775 |
| C2 |
1.5228 |
| 2.7543 |
2.1643 |
2.1437 |
1.8084 |
1.7946 |
1.0880 |
| Cl3 |
1.8031 |
2.7543 |
| 2.3807 |
2.3662 |
4.3557 |
3.4107 |
2.9171 |
| H4 |
1.0898 |
2.1643 |
2.3807 |
| 1.7852 |
2.9711 |
2.9128 |
3.0765 |
| H5 |
1.0902 |
2.1437 |
2.3662 |
1.7852 |
| 2.7880 |
3.7123 |
2.5369 |
| Cl6 |
2.6983 |
1.8084 |
4.3557 |
2.9711 |
2.7880 |
| 2.9671 |
2.3648 |
| Cl7 |
2.7593 |
1.7946 |
3.4107 |
2.9128 |
3.7123 |
2.9671 |
| 2.3538 |
| H8 |
2.1775 |
1.0880 |
2.9171 |
3.0765 |
2.5369 |
2.3648 |
2.3538 |
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Maximum atom distance is 4.3557Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.883 |
|
C1 |
C2 |
Cl7 |
112.301 |
|
C2 |
C1 |
Cl3 |
111.539 |
|
Cl6 |
C2 |
Cl7 |
110.875 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.949 |
|
C2 |
C1 |
H4 |
110.783 |
|
C2 |
C1 |
H5 |
109.123 |
|
Cl3 |
C1 |
H4 |
108.224 |
|
Cl3 |
C1 |
H5 |
107.146 |
|
H4 |
C1 |
H5 |
109.954 |
|
Cl6 |
C2 |
H8 |
106.807 |
|
Cl7 |
C2 |
H8 |
106.914 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.