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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7595 |
0.0000 |
|
0.5749 |
0.4964 |
0.0000 |
| C2 |
1.2994 |
1.0410 |
0.0000 |
|
-0.0613 |
1.6639 |
0.0000 |
| Cl3 |
-0.6288 |
-0.8628 |
0.0000 |
|
-0.2420 |
-1.0398 |
0.0000 |
| H4 |
-0.7880 |
1.5156 |
0.0000 |
|
1.6621 |
0.3941 |
0.0000 |
| H5 |
2.0639 |
0.2619 |
0.0000 |
|
-1.1506 |
1.7333 |
0.0000 |
| H6 |
1.6177 |
2.0860 |
0.0000 |
|
0.5216 |
2.5877 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3296 |
1.7399 |
1.0921 |
2.1230 |
2.0920 |
| C2 |
1.3296 |
| 2.7097 |
2.1407 |
1.0915 |
1.0923 |
| Cl3 |
1.7399 |
2.7097 |
| 2.3837 |
2.9181 |
3.7070 |
| H4 |
1.0921 |
2.1407 |
2.3837 |
| 3.1153 |
2.4724 |
| H5 |
2.1230 |
1.0915 |
2.9181 |
3.1153 |
| 1.8779 |
| H6 |
2.0920 |
1.0923 |
3.7070 |
2.4724 |
1.8779 |
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Maximum atom distance is 3.7070Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
123.410 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.232 |
|
C1 |
C2 |
H6 |
119.162 |
|
C2 |
C1 |
H4 |
123.964 |
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Cl3 |
C1 |
H4 |
112.627 |
|
H5 |
C2 |
H6 |
118.606 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.