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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
B3PW91/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6641 |
-0.8372 |
0.3903 |
|
-0.6729 |
-0.8276 |
0.3955 |
| C2 |
-0.4150 |
-0.0754 |
-0.3604 |
|
0.4160 |
-0.0825 |
-0.3578 |
| Cl3 |
2.3025 |
-0.3036 |
-0.0900 |
|
-2.3046 |
-0.2849 |
-0.0975 |
| H4 |
0.5583 |
-0.6947 |
1.4668 |
|
-0.5707 |
-0.6754 |
1.4710 |
| H5 |
0.5832 |
-1.8982 |
0.1486 |
|
-0.6001 |
-1.8916 |
0.1646 |
| Cl6 |
-1.9880 |
-0.8648 |
-0.0121 |
|
1.9806 |
-0.8817 |
0.0054 |
| Cl7 |
-0.4538 |
1.6503 |
0.0812 |
|
0.4676 |
1.6471 |
0.0670 |
| H8 |
-0.2675 |
-0.1242 |
-1.4390 |
|
0.2728 |
-0.1406 |
-1.4365 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5193 |
1.7889 |
1.0910 |
1.0912 |
2.6825 |
2.7446 |
2.1731 |
| C2 |
1.5193 |
| 2.7405 |
2.1609 |
2.1397 |
1.7941 |
1.7817 |
1.0897 |
| Cl3 |
1.7889 |
2.7405 |
| 2.3704 |
2.3571 |
4.3278 |
3.3830 |
2.9080 |
| H4 |
1.0910 |
2.1609 |
2.3704 |
| 1.7851 |
2.9495 |
2.9057 |
3.0742 |
| H5 |
1.0912 |
2.1397 |
2.3571 |
1.7851 |
| 2.7758 |
3.6975 |
2.5281 |
| Cl6 |
2.6825 |
1.7941 |
4.3278 |
2.9495 |
2.7758 |
| 2.9475 |
2.3547 |
| Cl7 |
2.7446 |
1.7817 |
3.3830 |
2.9057 |
3.6975 |
2.9475 |
| 2.3440 |
| H8 |
2.1731 |
1.0897 |
2.9080 |
3.0742 |
2.5281 |
2.3547 |
2.3440 |
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Maximum atom distance is 4.3278Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.827 |
|
C1 |
C2 |
Cl7 |
112.248 |
|
C2 |
C1 |
Cl3 |
111.609 |
|
Cl6 |
C2 |
Cl7 |
111.035 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.744 |
|
C2 |
C1 |
H4 |
110.683 |
|
C2 |
C1 |
H5 |
108.992 |
|
Cl3 |
C1 |
H4 |
108.350 |
|
Cl3 |
C1 |
H5 |
107.361 |
|
H4 |
C1 |
H5 |
109.780 |
|
Cl6 |
C2 |
H8 |
106.930 |
|
Cl7 |
C2 |
H8 |
106.957 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.