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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
HF/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6573 |
-0.8240 |
0.4375 |
|
0.6486 |
-0.8248 |
0.4490 |
| C2 |
-0.3914 |
-0.0938 |
-0.3556 |
|
-0.3905 |
-0.0943 |
-0.3564 |
| Cl3 |
2.3592 |
-0.3118 |
-0.1025 |
|
2.3570 |
-0.3320 |
-0.0883 |
| H4 |
0.5914 |
-0.6156 |
1.4889 |
|
0.5795 |
-0.6051 |
1.4979 |
| H5 |
0.6015 |
-1.8809 |
0.2520 |
|
0.5849 |
-1.8831 |
0.2739 |
| Cl6 |
-2.0259 |
-0.8959 |
-0.0238 |
|
-2.0330 |
-0.8796 |
-0.0241 |
| Cl7 |
-0.4832 |
1.6872 |
0.0781 |
|
-0.4697 |
1.6917 |
0.0587 |
| H8 |
-0.2406 |
-0.1472 |
-1.4139 |
|
-0.2354 |
-0.1597 |
-1.4134 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5040 |
1.8575 |
1.0739 |
1.0746 |
2.7236 |
2.7813 |
2.1661 |
| C2 |
1.5040 |
| 2.7708 |
2.1542 |
2.1327 |
1.8507 |
1.8353 |
1.0703 |
| Cl3 |
1.8575 |
2.7708 |
| 2.3979 |
2.3827 |
4.4246 |
3.4796 |
2.9165 |
| H4 |
1.0739 |
2.1542 |
2.3979 |
| 1.7695 |
3.0360 |
2.9065 |
3.0558 |
| H5 |
1.0746 |
2.1327 |
2.3827 |
1.7695 |
| 2.8195 |
3.7333 |
2.5476 |
| Cl6 |
2.7236 |
1.8507 |
4.4246 |
3.0360 |
2.8195 |
| 3.0104 |
2.3833 |
| Cl7 |
2.7813 |
1.8353 |
3.4796 |
2.9065 |
3.7333 |
3.0104 |
| 2.3769 |
| H8 |
2.1661 |
1.0703 |
2.9165 |
3.0558 |
2.5476 |
2.3833 |
2.3769 |
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Maximum atom distance is 4.4246Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.114 |
|
C1 |
C2 |
Cl7 |
112.417 |
|
C2 |
C1 |
Cl3 |
110.591 |
|
Cl6 |
C2 |
Cl7 |
109.512 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.517 |
|
C2 |
C1 |
H4 |
112.291 |
|
C2 |
C1 |
H5 |
110.499 |
|
Cl3 |
C1 |
H4 |
106.702 |
|
Cl3 |
C1 |
H5 |
105.583 |
|
H4 |
C1 |
H5 |
110.900 |
|
Cl6 |
C2 |
H8 |
106.265 |
|
Cl7 |
C2 |
H8 |
106.803 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.