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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
HF/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6758 |
-0.8186 |
0.4074 |
|
-0.6846 |
-0.8086 |
0.4126 |
| C2 |
-0.4098 |
-0.0805 |
-0.3541 |
|
0.4107 |
-0.0876 |
-0.3514 |
| Cl3 |
2.3037 |
-0.2875 |
-0.0961 |
|
-2.3056 |
-0.2689 |
-0.1038 |
| H4 |
0.5832 |
-0.6511 |
1.4677 |
|
-0.5954 |
-0.6310 |
1.4716 |
| H5 |
0.6078 |
-1.8718 |
0.1898 |
|
-0.6246 |
-1.8645 |
0.2061 |
| Cl6 |
-1.9689 |
-0.8762 |
-0.0170 |
|
1.9614 |
-0.8931 |
0.0010 |
| Cl7 |
-0.4838 |
1.6373 |
0.0801 |
|
0.4974 |
1.6338 |
0.0656 |
| H8 |
-0.2541 |
-0.1326 |
-1.4154 |
|
0.2594 |
-0.1492 |
-1.4127 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5176 |
1.7849 |
1.0774 |
1.0776 |
2.6791 |
2.7354 |
2.1582 |
| C2 |
1.5176 |
| 2.7336 |
2.1519 |
2.1307 |
1.7826 |
1.7733 |
1.0739 |
| Cl3 |
1.7849 |
2.7336 |
| 2.3533 |
2.3383 |
4.3137 |
3.3920 |
2.8822 |
| H4 |
1.0774 |
2.1519 |
2.3533 |
| 1.7674 |
2.9612 |
2.8811 |
3.0467 |
| H5 |
1.0776 |
2.1307 |
2.3383 |
1.7674 |
| 2.7700 |
3.6765 |
2.5188 |
| Cl6 |
2.6791 |
1.7826 |
4.3137 |
2.9612 |
2.7700 |
| 2.9211 |
2.3343 |
| Cl7 |
2.7354 |
1.7733 |
3.3920 |
2.8811 |
3.6765 |
2.9211 |
| 2.3284 |
| H8 |
2.1582 |
1.0739 |
2.8822 |
3.0467 |
2.5188 |
2.3343 |
2.3284 |
|
Maximum atom distance is 4.3137Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.279 |
|
C1 |
C2 |
Cl7 |
112.214 |
|
C2 |
C1 |
Cl3 |
111.480 |
|
Cl6 |
C2 |
Cl7 |
110.466 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.628 |
|
C2 |
C1 |
H4 |
110.904 |
|
C2 |
C1 |
H5 |
109.200 |
|
Cl3 |
C1 |
H4 |
108.042 |
|
Cl3 |
C1 |
H5 |
106.941 |
|
H4 |
C1 |
H5 |
110.193 |
|
Cl6 |
C2 |
H8 |
106.980 |
|
Cl7 |
C2 |
H8 |
107.158 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.