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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8253 |
0.0000 |
|
0.6273 |
0.5363 |
0.0000 |
| C2 |
1.2927 |
1.0848 |
0.0000 |
|
-0.0155 |
1.6875 |
0.0000 |
| Cl3 |
-0.6249 |
-0.9067 |
0.0000 |
|
-0.2830 |
-1.0642 |
0.0000 |
| H4 |
-0.8114 |
1.5365 |
0.0000 |
|
1.6951 |
0.3817 |
0.0000 |
| H5 |
2.0414 |
0.3023 |
0.0000 |
|
-1.0968 |
1.7480 |
0.0000 |
| H6 |
1.6372 |
2.1141 |
0.0000 |
|
0.5429 |
2.6182 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3185 |
1.8412 |
1.0790 |
2.1073 |
2.0836 |
| C2 |
1.3185 |
| 2.7646 |
2.1521 |
1.0829 |
1.0854 |
| Cl3 |
1.8412 |
2.7646 |
| 2.4503 |
2.9276 |
3.7738 |
| H4 |
1.0790 |
2.1521 |
2.4503 |
| 3.1083 |
2.5158 |
| H5 |
2.1073 |
1.0829 |
2.9276 |
3.1083 |
| 1.8562 |
| H6 |
2.0836 |
1.0854 |
3.7738 |
2.5158 |
1.8562 |
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Maximum atom distance is 3.7738Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
121.193 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.381 |
|
C1 |
C2 |
H6 |
119.859 |
|
C2 |
C1 |
H4 |
127.414 |
|
Cl3 |
C1 |
H4 |
111.393 |
|
H5 |
C2 |
H6 |
117.760 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.