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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4908 |
0.0000 |
|
-0.2167 |
-0.4404 |
0.0000 |
| C2 |
-1.2379 |
-0.0700 |
0.0000 |
|
1.1416 |
-0.4838 |
0.0000 |
| Cl3 |
1.5346 |
-0.5024 |
0.0000 |
|
-1.1551 |
1.1283 |
0.0000 |
| H4 |
0.1981 |
1.5630 |
0.0000 |
|
-0.8678 |
-1.3149 |
0.0000 |
| H5 |
-1.3943 |
-1.1503 |
0.0000 |
|
1.7590 |
0.4165 |
0.0000 |
| H6 |
-2.1183 |
0.5788 |
0.0000 |
|
1.6451 |
-1.4546 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3590 |
1.8279 |
1.0903 |
2.1535 |
2.1201 |
| C2 |
1.3590 |
| 2.8060 |
2.1746 |
1.0916 |
1.0936 |
| Cl3 |
1.8279 |
2.8060 |
| 2.4601 |
2.9997 |
3.8095 |
| H4 |
1.0903 |
2.1746 |
2.4601 |
| 3.1461 |
2.5168 |
| H5 |
2.1535 |
1.0916 |
2.9997 |
3.1461 |
| 1.8745 |
| H6 |
2.1201 |
1.0936 |
3.8095 |
2.5168 |
1.8745 |
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Maximum atom distance is 3.8095Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
122.716 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.612 |
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C1 |
C2 |
H6 |
119.239 |
|
C2 |
C1 |
H4 |
124.840 |
|
Cl3 |
C1 |
H4 |
112.444 |
|
H5 |
C2 |
H6 |
118.149 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.