|
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
B3PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6638 |
-0.8377 |
0.3902 |
|
-0.6718 |
-0.8287 |
0.3956 |
| C2 |
-0.4150 |
-0.0753 |
-0.3605 |
|
0.4159 |
-0.0821 |
-0.3580 |
| Cl3 |
2.3013 |
-0.3043 |
-0.0900 |
|
-2.3032 |
-0.2875 |
-0.0967 |
| H4 |
0.5563 |
-0.6951 |
1.4662 |
|
-0.5677 |
-0.6764 |
1.4706 |
| H5 |
0.5820 |
-1.8987 |
0.1488 |
|
-0.5972 |
-1.8926 |
0.1650 |
| Cl6 |
-1.9884 |
-0.8636 |
-0.0120 |
|
1.9817 |
-0.8788 |
0.0048 |
| Cl7 |
-0.4520 |
1.6500 |
0.0812 |
|
0.4643 |
1.6472 |
0.0669 |
| H8 |
-0.2670 |
-0.1250 |
-1.4388 |
|
0.2720 |
-0.1412 |
-1.4364 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5194 |
1.7879 |
1.0908 |
1.0912 |
2.6827 |
2.7440 |
2.1724 |
| C2 |
1.5194 |
| 2.7394 |
2.1598 |
2.1397 |
1.7939 |
1.7814 |
1.0896 |
| Cl3 |
1.7879 |
2.7394 |
| 2.3706 |
2.3570 |
4.3268 |
3.3808 |
2.9065 |
| H4 |
1.0908 |
2.1598 |
2.3706 |
| 1.7846 |
2.9477 |
2.9043 |
3.0728 |
| H5 |
1.0912 |
2.1397 |
2.3570 |
1.7846 |
| 2.7757 |
3.6969 |
2.5273 |
| Cl6 |
2.6827 |
1.7939 |
4.3268 |
2.9477 |
2.7757 |
| 2.9474 |
2.3547 |
| Cl7 |
2.7440 |
1.7814 |
3.3808 |
2.9043 |
3.6969 |
2.9474 |
| 2.3442 |
| H8 |
2.1724 |
1.0896 |
2.9065 |
3.0728 |
2.5273 |
2.3547 |
2.3442 |
|
Maximum atom distance is 4.3268Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.837 |
|
C1 |
C2 |
Cl7 |
112.223 |
|
C2 |
C1 |
Cl3 |
111.588 |
|
Cl6 |
C2 |
Cl7 |
111.052 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.690 |
|
C2 |
C1 |
H4 |
110.597 |
|
C2 |
C1 |
H5 |
108.989 |
|
Cl3 |
C1 |
H4 |
108.434 |
|
Cl3 |
C1 |
H5 |
107.419 |
|
H4 |
C1 |
H5 |
109.751 |
|
Cl6 |
C2 |
H8 |
106.941 |
|
Cl7 |
C2 |
H8 |
106.998 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.