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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
B97D3/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6586 |
-0.8356 |
0.4042 |
|
-0.6674 |
-0.8260 |
0.4094 |
| C2 |
-0.4094 |
-0.0762 |
-0.3603 |
|
0.4103 |
-0.0831 |
-0.3577 |
| Cl3 |
2.3109 |
-0.3114 |
-0.0939 |
|
-2.3130 |
-0.2929 |
-0.1013 |
| H4 |
0.5606 |
-0.6702 |
1.4767 |
|
-0.5728 |
-0.6509 |
1.4807 |
| H5 |
0.5791 |
-1.8987 |
0.1761 |
|
-0.5959 |
-1.8920 |
0.1921 |
| Cl6 |
-1.9992 |
-0.8688 |
-0.0153 |
|
1.9918 |
-0.8856 |
0.0023 |
| Cl7 |
-0.4512 |
1.6604 |
0.0810 |
|
0.4648 |
1.6572 |
0.0667 |
| H8 |
-0.2636 |
-0.1242 |
-1.4370 |
|
0.2689 |
-0.1405 |
-1.4345 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5172 |
1.8036 |
1.0896 |
1.0902 |
2.6909 |
2.7506 |
2.1787 |
| C2 |
1.5172 |
| 2.7434 |
2.1607 |
2.1416 |
1.8096 |
1.7922 |
1.0876 |
| Cl3 |
1.8036 |
2.7434 |
| 2.3789 |
2.3646 |
4.3466 |
3.3982 |
2.9098 |
| H4 |
1.0896 |
2.1607 |
2.3789 |
| 1.7892 |
2.9695 |
2.8988 |
3.0769 |
| H5 |
1.0902 |
2.1416 |
2.3646 |
1.7892 |
| 2.7830 |
3.7064 |
2.5419 |
| Cl6 |
2.6909 |
1.8096 |
4.3466 |
2.9695 |
2.7830 |
| 2.9668 |
2.3639 |
| Cl7 |
2.7506 |
1.7922 |
3.3982 |
2.8988 |
3.7064 |
2.9668 |
| 2.3503 |
| H8 |
2.1787 |
1.0876 |
2.9098 |
3.0769 |
2.5419 |
2.3639 |
2.3503 |
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Maximum atom distance is 4.3466Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.644 |
|
C1 |
C2 |
Cl7 |
112.170 |
|
C2 |
C1 |
Cl3 |
111.114 |
|
Cl6 |
C2 |
Cl7 |
110.912 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.483 |
|
C2 |
C1 |
H4 |
110.899 |
|
C2 |
C1 |
H5 |
109.352 |
|
Cl3 |
C1 |
H4 |
108.064 |
|
Cl3 |
C1 |
H5 |
107.004 |
|
H4 |
C1 |
H5 |
110.330 |
|
Cl6 |
C2 |
H8 |
106.693 |
|
Cl7 |
C2 |
H8 |
106.836 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.