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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7609 |
0.0000 |
|
0.5723 |
0.5015 |
0.0000 |
| C2 |
1.3058 |
1.0384 |
0.0000 |
|
-0.0797 |
1.6665 |
0.0000 |
| Cl3 |
-0.6329 |
-0.8618 |
0.0000 |
|
-0.2310 |
-1.0440 |
0.0000 |
| H4 |
-0.7808 |
1.5163 |
0.0000 |
|
1.6550 |
0.4122 |
0.0000 |
| H5 |
2.0682 |
0.2633 |
0.0000 |
|
-1.1651 |
1.7290 |
0.0000 |
| H6 |
1.6368 |
2.0745 |
0.0000 |
|
0.4813 |
2.5983 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3350 |
1.7418 |
1.0864 |
2.1272 |
2.0987 |
| C2 |
1.3350 |
| 2.7147 |
2.1406 |
1.0872 |
1.0876 |
| Cl3 |
1.7418 |
2.7147 |
| 2.3827 |
2.9261 |
3.7112 |
| H4 |
1.0864 |
2.1406 |
2.3827 |
| 3.1124 |
2.4812 |
| H5 |
2.1272 |
1.0872 |
2.9261 |
3.1124 |
| 1.8618 |
| H6 |
2.0987 |
1.0876 |
3.7112 |
2.4812 |
1.8618 |
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Maximum atom distance is 3.7112Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
123.303 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.530 |
|
C1 |
C2 |
H6 |
119.714 |
|
C2 |
C1 |
H4 |
123.951 |
|
Cl3 |
C1 |
H4 |
112.746 |
|
H5 |
C2 |
H6 |
117.756 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.