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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6479 |
-0.8499 |
0.4273 |
|
-0.6570 |
-0.8401 |
0.4327 |
| C2 |
-0.3982 |
-0.0888 |
-0.3693 |
|
0.3991 |
-0.0958 |
-0.3666 |
| Cl3 |
2.3741 |
-0.3309 |
-0.0977 |
|
-2.3763 |
-0.3119 |
-0.1052 |
| H4 |
0.5710 |
-0.6560 |
1.4968 |
|
-0.5832 |
-0.6363 |
1.5006 |
| H5 |
0.5849 |
-1.9180 |
0.2155 |
|
-0.6021 |
-1.9108 |
0.2318 |
| Cl6 |
-2.0617 |
-0.8865 |
-0.0190 |
|
2.0542 |
-0.9039 |
-0.0008 |
| Cl7 |
-0.4533 |
1.7084 |
0.0805 |
|
0.4673 |
1.7053 |
0.0656 |
| H8 |
-0.2584 |
-0.1414 |
-1.4460 |
|
0.2637 |
-0.1579 |
-1.4433 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5193 |
1.8774 |
1.0897 |
1.0908 |
2.7464 |
2.8067 |
2.1983 |
| C2 |
1.5193 |
| 2.7961 |
2.1780 |
2.1575 |
1.8778 |
1.8534 |
1.0870 |
| Cl3 |
1.8774 |
2.7961 |
| 2.4288 |
2.4121 |
4.4711 |
3.4907 |
2.9638 |
| H4 |
1.0897 |
2.1780 |
2.4288 |
| 1.7986 |
3.0466 |
2.9403 |
3.1005 |
| H5 |
1.0908 |
2.1575 |
2.4121 |
1.7986 |
| 2.8502 |
3.7746 |
2.5745 |
| Cl6 |
2.7464 |
1.8778 |
4.4711 |
3.0466 |
2.8502 |
| 3.0546 |
2.4173 |
| Cl7 |
2.8067 |
1.8534 |
3.4907 |
2.9403 |
3.7746 |
3.0546 |
| 2.4062 |
| H8 |
2.1983 |
1.0870 |
2.9638 |
3.1005 |
2.5745 |
2.4173 |
2.4062 |
|
Maximum atom distance is 4.4711Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.417 |
|
C1 |
C2 |
Cl7 |
112.270 |
|
C2 |
C1 |
Cl3 |
110.366 |
|
Cl6 |
C2 |
Cl7 |
109.898 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.986 |
|
C2 |
C1 |
H4 |
112.140 |
|
C2 |
C1 |
H5 |
110.426 |
|
Cl3 |
C1 |
H4 |
106.868 |
|
Cl3 |
C1 |
H5 |
105.634 |
|
H4 |
C1 |
H5 |
111.147 |
|
Cl6 |
C2 |
H8 |
106.150 |
|
Cl7 |
C2 |
H8 |
106.928 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.