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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7728 |
0.0000 |
|
0.5812 |
0.5093 |
0.0000 |
| C2 |
1.3083 |
1.0396 |
0.0000 |
|
-0.0804 |
1.6691 |
0.0000 |
| Cl3 |
-0.6343 |
-0.8663 |
0.0000 |
|
-0.2335 |
-1.0480 |
0.0000 |
| H4 |
-0.7757 |
1.5271 |
0.0000 |
|
1.6597 |
0.4231 |
0.0000 |
| H5 |
2.0585 |
0.2571 |
0.0000 |
|
-1.1634 |
1.7176 |
0.0000 |
| H6 |
1.6508 |
2.0689 |
0.0000 |
|
0.4679 |
2.6051 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3352 |
1.7575 |
1.0820 |
2.1221 |
2.0989 |
| C2 |
1.3352 |
| 2.7214 |
2.1402 |
1.0841 |
1.0848 |
| Cl3 |
1.7575 |
2.7214 |
| 2.3976 |
2.9178 |
3.7199 |
| H4 |
1.0820 |
2.1402 |
2.3976 |
| 3.1058 |
2.4863 |
| H5 |
2.1221 |
1.0841 |
2.9178 |
3.1058 |
| 1.8571 |
| H6 |
2.0989 |
1.0848 |
3.7199 |
2.4863 |
1.8571 |
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Maximum atom distance is 3.7199Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
122.686 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.265 |
|
C1 |
C2 |
H6 |
119.938 |
|
C2 |
C1 |
H4 |
124.271 |
|
Cl3 |
C1 |
H4 |
113.043 |
|
H5 |
C2 |
H6 |
117.797 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.