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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
MP2/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6278 |
-0.8730 |
0.4259 |
|
-0.6367 |
-0.8636 |
0.4319 |
| C2 |
-0.3933 |
-0.1054 |
-0.3806 |
|
0.3941 |
-0.1125 |
-0.3778 |
| Cl3 |
2.3761 |
-0.3457 |
-0.0945 |
|
-2.3784 |
-0.3274 |
-0.1016 |
| H4 |
0.5413 |
-0.6697 |
1.4905 |
|
-0.5533 |
-0.6501 |
1.4948 |
| H5 |
0.5655 |
-1.9383 |
0.2110 |
|
-0.5822 |
-1.9314 |
0.2281 |
| Cl6 |
-2.0919 |
-0.8603 |
-0.0170 |
|
2.0848 |
-0.8773 |
0.0011 |
| Cl7 |
-0.4175 |
1.7143 |
0.0809 |
|
0.4311 |
1.7116 |
0.0654 |
| H8 |
-0.2475 |
-0.1622 |
-1.4536 |
|
0.2526 |
-0.1790 |
-1.4507 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5108 |
1.8988 |
1.0873 |
1.0885 |
2.7555 |
2.8118 |
2.1918 |
| C2 |
1.5108 |
| 2.7945 |
2.1663 |
2.1515 |
1.8940 |
1.8775 |
1.0843 |
| Cl3 |
1.8988 |
2.7945 |
| 2.4462 |
2.4306 |
4.4982 |
3.4755 |
2.9604 |
| H4 |
1.0873 |
2.1663 |
2.4462 |
| 1.8020 |
3.0402 |
2.9308 |
3.0899 |
| H5 |
1.0885 |
2.1515 |
2.4306 |
1.8020 |
| 2.8768 |
3.7848 |
2.5664 |
| Cl6 |
2.7555 |
1.8940 |
4.4982 |
3.0402 |
2.8768 |
| 3.0727 |
2.4398 |
| Cl7 |
2.8118 |
1.8775 |
3.4755 |
2.9308 |
3.7848 |
3.0727 |
| 2.4300 |
| H8 |
2.1918 |
1.0843 |
2.9604 |
3.0899 |
2.5664 |
2.4398 |
2.4300 |
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Maximum atom distance is 4.4982Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.527 |
|
C1 |
C2 |
Cl7 |
111.713 |
|
C2 |
C1 |
Cl3 |
109.567 |
|
Cl6 |
C2 |
Cl7 |
109.119 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.252 |
|
C2 |
C1 |
H4 |
111.957 |
|
C2 |
C1 |
H5 |
110.683 |
|
Cl3 |
C1 |
H4 |
106.835 |
|
Cl3 |
C1 |
H5 |
105.685 |
|
H4 |
C1 |
H5 |
111.827 |
|
Cl6 |
C2 |
H8 |
106.840 |
|
Cl7 |
C2 |
H8 |
107.203 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.