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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
B3PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6602 |
-0.8347 |
0.3926 |
|
-0.6691 |
-0.8251 |
0.3979 |
| C2 |
-0.4132 |
-0.0767 |
-0.3599 |
|
0.4142 |
-0.0838 |
-0.3573 |
| Cl3 |
2.2994 |
-0.3050 |
-0.0908 |
|
-2.3014 |
-0.2864 |
-0.0983 |
| H4 |
0.5578 |
-0.6862 |
1.4664 |
|
-0.5702 |
-0.6667 |
1.4706 |
| H5 |
0.5836 |
-1.8957 |
0.1581 |
|
-0.6005 |
-1.8890 |
0.1743 |
| Cl6 |
-1.9875 |
-0.8618 |
-0.0128 |
|
1.9801 |
-0.8788 |
0.0050 |
| Cl7 |
-0.4506 |
1.6479 |
0.0809 |
|
0.4643 |
1.6447 |
0.0666 |
| H8 |
-0.2654 |
-0.1265 |
-1.4357 |
|
0.2708 |
-0.1431 |
-1.4332 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5144 |
1.7891 |
1.0889 |
1.0892 |
2.6787 |
2.7376 |
2.1682 |
| C2 |
1.5144 |
| 2.7354 |
2.1564 |
2.1380 |
1.7931 |
1.7804 |
1.0870 |
| Cl3 |
1.7891 |
2.7354 |
| 2.3671 |
2.3528 |
4.3235 |
3.3772 |
2.9015 |
| H4 |
1.0889 |
2.1564 |
2.3671 |
| 1.7819 |
2.9491 |
2.8956 |
3.0681 |
| H5 |
1.0892 |
2.1380 |
2.3528 |
1.7819 |
| 2.7764 |
3.6922 |
2.5281 |
| Cl6 |
2.6787 |
1.7931 |
4.3235 |
2.9491 |
2.7764 |
| 2.9444 |
2.3518 |
| Cl7 |
2.7376 |
1.7804 |
3.3772 |
2.8956 |
3.6922 |
2.9444 |
| 2.3416 |
| H8 |
2.1682 |
1.0870 |
2.9015 |
3.0681 |
2.5281 |
2.3518 |
2.3416 |
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Maximum atom distance is 4.3235Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.873 |
|
C1 |
C2 |
Cl7 |
112.129 |
|
C2 |
C1 |
Cl3 |
111.527 |
|
Cl6 |
C2 |
Cl7 |
110.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.867 |
|
C2 |
C1 |
H4 |
110.798 |
|
C2 |
C1 |
H5 |
109.313 |
|
Cl3 |
C1 |
H4 |
108.196 |
|
Cl3 |
C1 |
H5 |
107.137 |
|
H4 |
C1 |
H5 |
109.790 |
|
Cl6 |
C2 |
H8 |
106.913 |
|
Cl7 |
C2 |
H8 |
106.998 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.