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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/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6616 |
-0.8315 |
0.3960 |
|
-0.6704 |
-0.8219 |
0.4011 |
| C2 |
-0.4097 |
-0.0780 |
-0.3588 |
|
0.4107 |
-0.0850 |
-0.3561 |
| Cl3 |
2.2947 |
-0.3014 |
-0.0920 |
|
-2.2968 |
-0.2828 |
-0.0994 |
| H4 |
0.5597 |
-0.6760 |
1.4671 |
|
-0.5720 |
-0.6567 |
1.4711 |
| H5 |
0.5837 |
-1.8917 |
0.1663 |
|
-0.6006 |
-1.8849 |
0.1822 |
| Cl6 |
-1.9806 |
-0.8618 |
-0.0138 |
|
1.9732 |
-0.8787 |
0.0036 |
| Cl7 |
-0.4548 |
1.6427 |
0.0809 |
|
0.4685 |
1.6395 |
0.0668 |
| H8 |
-0.2622 |
-0.1262 |
-1.4328 |
|
0.2675 |
-0.1426 |
-1.4303 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5117 |
1.7850 |
1.0871 |
1.0876 |
2.6740 |
2.7326 |
2.1668 |
| C2 |
1.5117 |
| 2.7267 |
2.1521 |
2.1335 |
1.7891 |
1.7766 |
1.0852 |
| Cl3 |
1.7850 |
2.7267 |
| 2.3624 |
2.3501 |
4.3126 |
3.3718 |
2.8924 |
| H4 |
1.0871 |
2.1521 |
2.3624 |
| 1.7806 |
2.9464 |
2.8857 |
3.0639 |
| H5 |
1.0876 |
2.1335 |
2.3501 |
1.7806 |
| 2.7692 |
3.6847 |
2.5277 |
| Cl6 |
2.6740 |
1.7891 |
4.3126 |
2.9464 |
2.7692 |
| 2.9342 |
2.3468 |
| Cl7 |
2.7326 |
1.7766 |
3.3718 |
2.8857 |
3.6847 |
2.9342 |
| 2.3361 |
| H8 |
2.1668 |
1.0852 |
2.8924 |
3.0639 |
2.5277 |
2.3468 |
2.3361 |
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Maximum atom distance is 4.3126Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.916 |
|
C1 |
C2 |
Cl7 |
112.157 |
|
C2 |
C1 |
Cl3 |
111.340 |
|
Cl6 |
C2 |
Cl7 |
110.753 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.065 |
|
C2 |
C1 |
H4 |
110.749 |
|
C2 |
C1 |
H5 |
109.247 |
|
Cl3 |
C1 |
H4 |
108.217 |
|
Cl3 |
C1 |
H5 |
107.293 |
|
H4 |
C1 |
H5 |
109.926 |
|
Cl6 |
C2 |
H8 |
106.903 |
|
Cl7 |
C2 |
H8 |
106.944 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.