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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/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6570 |
-0.8531 |
0.4036 |
|
-0.6660 |
-0.8434 |
0.4090 |
| C2 |
-0.4117 |
-0.0834 |
-0.3717 |
|
0.4126 |
-0.0906 |
-0.3690 |
| Cl3 |
2.3208 |
-0.3162 |
-0.0921 |
|
-2.3229 |
-0.2975 |
-0.0996 |
| H4 |
0.5489 |
-0.6847 |
1.4742 |
|
-0.5613 |
-0.6654 |
1.4783 |
| H5 |
0.5782 |
-1.9151 |
0.1714 |
|
-0.5952 |
-1.9084 |
0.1877 |
| Cl6 |
-2.0225 |
-0.8554 |
-0.0132 |
|
2.0152 |
-0.8726 |
0.0046 |
| Cl7 |
-0.4361 |
1.6635 |
0.0822 |
|
0.4498 |
1.6605 |
0.0678 |
| H8 |
-0.2570 |
-0.1419 |
-1.4459 |
|
0.2623 |
-0.1584 |
-1.4433 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5282 |
1.8172 |
1.0891 |
1.0900 |
2.7117 |
2.7624 |
2.1822 |
| C2 |
1.5282 |
| 2.7566 |
2.1660 |
2.1517 |
1.8219 |
1.8051 |
1.0869 |
| Cl3 |
1.8172 |
2.7566 |
| 2.3934 |
2.3796 |
4.3773 |
3.3985 |
2.9169 |
| H4 |
1.0891 |
2.1660 |
2.3934 |
| 1.7922 |
2.9754 |
2.9020 |
3.0775 |
| H5 |
1.0900 |
2.1517 |
2.3796 |
1.7922 |
| 2.8143 |
3.7206 |
2.5412 |
| Cl6 |
2.7117 |
1.8219 |
4.3773 |
2.9754 |
2.8143 |
| 2.9783 |
2.3830 |
| Cl7 |
2.7624 |
1.8051 |
3.3985 |
2.9020 |
3.7206 |
2.9783 |
| 2.3720 |
| H8 |
2.1822 |
1.0869 |
2.9169 |
3.0775 |
2.5412 |
2.3830 |
2.3720 |
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Maximum atom distance is 4.3773Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.760 |
|
C1 |
C2 |
Cl7 |
111.669 |
|
C2 |
C1 |
Cl3 |
110.677 |
|
Cl6 |
C2 |
Cl7 |
110.404 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.014 |
|
C2 |
C1 |
H4 |
110.576 |
|
C2 |
C1 |
H5 |
109.394 |
|
Cl3 |
C1 |
H4 |
108.262 |
|
Cl3 |
C1 |
H5 |
107.214 |
|
H4 |
C1 |
H5 |
110.660 |
|
Cl6 |
C2 |
H8 |
107.309 |
|
Cl7 |
C2 |
H8 |
107.609 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.