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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
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6589 |
-0.8357 |
0.4044 |
|
-0.6678 |
-0.8260 |
0.4096 |
| C2 |
-0.4090 |
-0.0769 |
-0.3601 |
|
0.4099 |
-0.0839 |
-0.3575 |
| Cl3 |
2.3112 |
-0.3105 |
-0.0939 |
|
-2.3133 |
-0.2918 |
-0.1014 |
| H4 |
0.5618 |
-0.6705 |
1.4770 |
|
-0.5741 |
-0.6510 |
1.4810 |
| H5 |
0.5807 |
-1.8986 |
0.1755 |
|
-0.5976 |
-1.8918 |
0.1916 |
| Cl6 |
-1.9987 |
-0.8690 |
-0.0153 |
|
1.9913 |
-0.8859 |
0.0025 |
| Cl7 |
-0.4524 |
1.6600 |
0.0809 |
|
0.4661 |
1.6568 |
0.0665 |
| H8 |
-0.2632 |
-0.1246 |
-1.4369 |
|
0.2686 |
-0.1411 |
-1.4344 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5168 |
1.8039 |
1.0896 |
1.0901 |
2.6907 |
2.7510 |
2.1786 |
| C2 |
1.5168 |
| 2.7431 |
2.1610 |
2.1413 |
1.8093 |
1.7925 |
1.0876 |
| Cl3 |
1.8039 |
2.7431 |
| 2.3786 |
2.3642 |
4.3466 |
3.3986 |
2.9096 |
| H4 |
1.0896 |
2.1610 |
2.3786 |
| 1.7896 |
2.9703 |
2.8998 |
3.0773 |
| H5 |
1.0901 |
2.1413 |
2.3642 |
1.7896 |
| 2.7838 |
3.7067 |
2.5415 |
| Cl6 |
2.6907 |
1.8093 |
4.3466 |
2.9703 |
2.7838 |
| 2.9658 |
2.3636 |
| Cl7 |
2.7510 |
1.7925 |
3.3986 |
2.8998 |
3.7067 |
2.9658 |
| 2.3504 |
| H8 |
2.1786 |
1.0876 |
2.9096 |
3.0773 |
2.5415 |
2.3636 |
2.3504 |
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Maximum atom distance is 4.3466Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.669 |
|
C1 |
C2 |
Cl7 |
112.196 |
|
C2 |
C1 |
Cl3 |
111.097 |
|
Cl6 |
C2 |
Cl7 |
110.857 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.501 |
|
C2 |
C1 |
H4 |
110.954 |
|
C2 |
C1 |
H5 |
109.357 |
|
Cl3 |
C1 |
H4 |
108.023 |
|
Cl3 |
C1 |
H5 |
106.954 |
|
H4 |
C1 |
H5 |
110.374 |
|
Cl6 |
C2 |
H8 |
106.691 |
|
Cl7 |
C2 |
H8 |
106.819 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.