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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 C2H3Cl (Ethene, chloro-)
1A' CS
1910171554
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 INChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7583 |
0.0000 |
|
0.5729 |
0.4968 |
0.0000 |
| C2 |
1.2899 |
1.0401 |
0.0000 |
|
-0.0593 |
1.6559 |
0.0000 |
| Cl3 |
-0.6242 |
-0.8611 |
0.0000 |
|
-0.2416 |
-1.0357 |
0.0000 |
| H4 |
-0.7851 |
1.5016 |
0.0000 |
|
1.6488 |
0.3907 |
0.0000 |
| H5 |
2.0511 |
0.2712 |
0.0000 |
|
-1.1389 |
1.7272 |
0.0000 |
| H6 |
1.6060 |
2.0758 |
0.0000 |
|
0.5160 |
2.5733 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3203 |
1.7356 |
1.0811 |
2.1082 |
2.0773 |
| C2 |
1.3203 |
| 2.6978 |
2.1256 |
1.0820 |
1.0829 |
| Cl3 |
1.7356 |
2.6978 |
| 2.3681 |
2.9050 |
3.6877 |
| H4 |
1.0811 |
2.1256 |
2.3681 |
| 3.0915 |
2.4591 |
| H5 |
2.1082 |
1.0820 |
2.9050 |
3.0915 |
| 1.8587 |
| H6 |
2.0773 |
1.0829 |
3.6877 |
2.4591 |
1.8587 |
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Maximum atom distance is 3.6877Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
123.402 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.389 |
|
C1 |
C2 |
H6 |
119.300 |
|
C2 |
C1 |
H4 |
124.243 |
|
Cl3 |
C1 |
H4 |
112.355 |
|
H5 |
C2 |
H6 |
118.311 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.