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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
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7593 |
0.0000 |
|
0.5727 |
0.4986 |
0.0000 |
| C2 |
1.3004 |
1.0369 |
0.0000 |
|
-0.0719 |
1.6617 |
0.0000 |
| Cl3 |
-0.6301 |
-0.8600 |
0.0000 |
|
-0.2349 |
-1.0399 |
0.0000 |
| H4 |
-0.7738 |
1.5101 |
0.0000 |
|
1.6470 |
0.4080 |
0.0000 |
| H5 |
2.0561 |
0.2670 |
0.0000 |
|
-1.1488 |
1.7260 |
0.0000 |
| H6 |
1.6262 |
2.0659 |
0.0000 |
|
0.4903 |
2.5830 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3297 |
1.7376 |
1.0781 |
2.1142 |
2.0861 |
| C2 |
1.3297 |
| 2.7065 |
2.1275 |
1.0788 |
1.0793 |
| Cl3 |
1.7376 |
2.7065 |
| 2.3744 |
2.9130 |
3.6948 |
| H4 |
1.0781 |
2.1275 |
2.3744 |
| 3.0909 |
2.4635 |
| H5 |
2.1142 |
1.0788 |
2.9130 |
3.0909 |
| 1.8496 |
| H6 |
2.0861 |
1.0793 |
3.6948 |
2.4635 |
1.8496 |
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Maximum atom distance is 3.6948Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
123.310 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.414 |
|
C1 |
C2 |
H6 |
119.617 |
|
C2 |
C1 |
H4 |
123.816 |
|
Cl3 |
C1 |
H4 |
112.874 |
|
H5 |
C2 |
H6 |
117.969 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.