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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6180 |
-0.8698 |
0.4280 |
|
-0.6272 |
-0.8603 |
0.4337 |
| C2 |
-0.3899 |
-0.1007 |
-0.3825 |
|
0.3907 |
-0.1077 |
-0.3797 |
| Cl3 |
2.3624 |
-0.3468 |
-0.0947 |
|
-2.3648 |
-0.3278 |
-0.1020 |
| H4 |
0.5341 |
-0.6623 |
1.4914 |
|
-0.5464 |
-0.6430 |
1.4954 |
| H5 |
0.5576 |
-1.9349 |
0.2129 |
|
-0.5749 |
-1.9279 |
0.2294 |
| Cl6 |
-2.0821 |
-0.8535 |
-0.0174 |
|
2.0748 |
-0.8712 |
0.0005 |
| Cl7 |
-0.4105 |
1.7050 |
0.0815 |
|
0.4246 |
1.7021 |
0.0665 |
| H8 |
-0.2464 |
-0.1581 |
-1.4554 |
|
0.2515 |
-0.1745 |
-1.4526 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5047 |
1.8946 |
1.0867 |
1.0882 |
2.7366 |
2.7942 |
2.1910 |
| C2 |
1.5047 |
| 2.7782 |
2.1635 |
2.1486 |
1.8878 |
1.8644 |
1.0839 |
| Cl3 |
1.8946 |
2.7782 |
| 2.4409 |
2.4236 |
4.4739 |
3.4539 |
2.9483 |
| H4 |
1.0867 |
2.1635 |
2.4409 |
| 1.8040 |
3.0262 |
2.9128 |
3.0898 |
| H5 |
1.0882 |
2.1486 |
2.4236 |
1.8040 |
| 2.8619 |
3.7687 |
2.5664 |
| Cl6 |
2.7366 |
1.8878 |
4.4739 |
3.0262 |
2.8619 |
| 3.0577 |
2.4333 |
| Cl7 |
2.7942 |
1.8644 |
3.4539 |
2.9128 |
3.7687 |
3.0577 |
| 2.4207 |
| H8 |
2.1910 |
1.0839 |
2.9483 |
3.0898 |
2.5664 |
2.4333 |
2.4207 |
|
Maximum atom distance is 4.4739Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.000 |
|
C1 |
C2 |
Cl7 |
111.617 |
|
C2 |
C1 |
Cl3 |
109.086 |
|
Cl6 |
C2 |
Cl7 |
109.158 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.669 |
|
C2 |
C1 |
H4 |
112.197 |
|
C2 |
C1 |
H5 |
110.895 |
|
Cl3 |
C1 |
H4 |
106.756 |
|
Cl3 |
C1 |
H5 |
105.469 |
|
H4 |
C1 |
H5 |
112.085 |
|
Cl6 |
C2 |
H8 |
106.797 |
|
Cl7 |
C2 |
H8 |
107.403 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.