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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/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5342 |
0.0000 |
|
-0.2555 |
-0.4691 |
0.0000 |
| C2 |
1.3148 |
0.2572 |
0.0000 |
|
-1.2776 |
0.4030 |
0.0000 |
| Cl3 |
-1.2231 |
-0.7172 |
0.0000 |
|
1.4172 |
0.0448 |
0.0000 |
| H4 |
-0.4123 |
1.5384 |
0.0000 |
|
-0.3737 |
-1.5483 |
0.0000 |
| H5 |
1.6890 |
-0.7613 |
0.0000 |
|
-1.1192 |
1.4765 |
0.0000 |
| H6 |
2.0259 |
1.0776 |
0.0000 |
|
-2.2945 |
0.0227 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3437 |
1.7498 |
1.0856 |
2.1287 |
2.0975 |
| C2 |
1.3437 |
| 2.7185 |
2.1505 |
1.0851 |
1.0857 |
| Cl3 |
1.7498 |
2.7185 |
| 2.3969 |
2.9125 |
3.7118 |
| H4 |
1.0856 |
2.1505 |
2.3969 |
| 3.1152 |
2.4814 |
| H5 |
2.1287 |
1.0851 |
2.9125 |
3.1152 |
| 1.8695 |
| H6 |
2.0975 |
1.0857 |
3.7118 |
2.4814 |
1.8695 |
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Maximum atom distance is 3.7118Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
122.446 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.076 |
|
C1 |
C2 |
H6 |
119.018 |
|
C2 |
C1 |
H4 |
124.223 |
|
Cl3 |
C1 |
H4 |
113.331 |
|
H5 |
C2 |
H6 |
118.906 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.