|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2ClCHCl2 (1,1,2-trichloroethane)
1A C1
1910171554
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 INChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N
BLYP/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6159 |
-0.8754 |
0.4354 |
|
-0.6252 |
-0.8659 |
0.4412 |
| C2 |
-0.3886 |
-0.0976 |
-0.3864 |
|
0.3895 |
-0.1047 |
-0.3836 |
| Cl3 |
2.3900 |
-0.3569 |
-0.0957 |
|
-2.3924 |
-0.3379 |
-0.1032 |
| H4 |
0.5372 |
-0.6611 |
1.5048 |
|
-0.5496 |
-0.6416 |
1.5088 |
| H5 |
0.5560 |
-1.9474 |
0.2183 |
|
-0.5733 |
-1.9404 |
0.2350 |
| Cl6 |
-2.1068 |
-0.8670 |
-0.0183 |
|
2.0996 |
-0.8847 |
-0.0001 |
| Cl7 |
-0.4130 |
1.7299 |
0.0817 |
|
0.4271 |
1.7271 |
0.0665 |
| H8 |
-0.2499 |
-0.1538 |
-1.4670 |
|
0.2553 |
-0.1704 |
-1.4643 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5131 |
1.9230 |
1.0935 |
1.0953 |
2.7603 |
2.8233 |
2.2112 |
| C2 |
1.5131 |
| 2.8057 |
2.1797 |
2.1633 |
1.9183 |
1.8866 |
1.0909 |
| Cl3 |
1.9230 |
2.8057 |
| 2.4671 |
2.4478 |
4.5263 |
3.4989 |
2.9817 |
| H4 |
1.0935 |
2.1797 |
2.4671 |
| 1.8193 |
3.0583 |
2.9402 |
3.1159 |
| H5 |
1.0953 |
2.1633 |
2.4478 |
1.8193 |
| 2.8834 |
3.8052 |
2.5898 |
| Cl6 |
2.7603 |
1.9183 |
4.5263 |
3.0583 |
2.8834 |
| 3.1021 |
2.4608 |
| Cl7 |
2.8233 |
1.8866 |
3.4989 |
2.9402 |
3.8052 |
3.1021 |
| 2.4440 |
| H8 |
2.2112 |
1.0909 |
2.9817 |
3.1159 |
2.5898 |
2.4608 |
2.4440 |
|
Maximum atom distance is 4.5263Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
106.515 |
|
C1 |
C2 |
Cl7 |
111.825 |
|
C2 |
C1 |
Cl3 |
108.897 |
|
Cl6 |
C2 |
Cl7 |
109.229 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.285 |
|
C2 |
C1 |
H4 |
112.494 |
|
C2 |
C1 |
H5 |
111.050 |
|
Cl3 |
C1 |
H4 |
106.475 |
|
Cl3 |
C1 |
H5 |
105.046 |
|
H4 |
C1 |
H5 |
112.438 |
|
Cl6 |
C2 |
H8 |
106.454 |
|
Cl7 |
C2 |
H8 |
107.296 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.