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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=FULL/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6516 |
-0.8527 |
0.4233 |
|
-0.6605 |
-0.8430 |
0.4289 |
| C2 |
-0.3984 |
-0.0962 |
-0.3672 |
|
0.3992 |
-0.1031 |
-0.3645 |
| Cl3 |
2.3839 |
-0.3309 |
-0.0964 |
|
-2.3862 |
-0.3121 |
-0.1036 |
| H4 |
0.5709 |
-0.6629 |
1.4949 |
|
-0.5828 |
-0.6434 |
1.4988 |
| H5 |
0.5862 |
-1.9216 |
0.2104 |
|
-0.6030 |
-1.9145 |
0.2268 |
| Cl6 |
-2.0701 |
-0.8890 |
-0.0183 |
|
2.0627 |
-0.9063 |
-0.0004 |
| Cl7 |
-0.4562 |
1.7155 |
0.0795 |
|
0.4701 |
1.7123 |
0.0646 |
| H8 |
-0.2558 |
-0.1469 |
-1.4450 |
|
0.2608 |
-0.1633 |
-1.4424 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
Cl6 |
Cl7 |
H8 |
| C1 |
|
1.5165 |
1.8824 |
1.0912 |
1.0919 |
2.7575 |
2.8179 |
2.1937 |
| C2 |
1.5165 |
| 2.8053 |
2.1745 |
2.1530 |
1.8828 |
1.8668 |
1.0883 |
| Cl3 |
1.8824 |
2.8053 |
| 2.4351 |
2.4200 |
4.4895 |
3.5050 |
2.9700 |
| H4 |
1.0912 |
2.1745 |
2.4351 |
| 1.7985 |
3.0521 |
2.9521 |
3.0972 |
| H5 |
1.0919 |
2.1530 |
2.4200 |
1.7985 |
| 2.8591 |
3.7858 |
2.5689 |
| Cl6 |
2.7575 |
1.8828 |
4.4895 |
3.0521 |
2.8591 |
| 3.0655 |
2.4244 |
| Cl7 |
2.8179 |
1.8668 |
3.5050 |
2.9521 |
3.7858 |
3.0655 |
| 2.4151 |
| H8 |
2.1937 |
1.0883 |
2.9700 |
3.0972 |
2.5689 |
2.4244 |
2.4151 |
|
Maximum atom distance is 4.4895Å
between atoms Cl3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
107.942 |
|
C1 |
C2 |
Cl7 |
112.382 |
|
C2 |
C1 |
Cl3 |
110.792 |
|
Cl6 |
C2 |
Cl7 |
109.681 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.723 |
|
C2 |
C1 |
H4 |
111.963 |
|
C2 |
C1 |
H5 |
110.195 |
|
Cl3 |
C1 |
H4 |
106.916 |
|
Cl3 |
C1 |
H5 |
105.822 |
|
H4 |
C1 |
H5 |
110.933 |
|
Cl6 |
C2 |
H8 |
106.275 |
|
Cl7 |
C2 |
H8 |
106.635 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.