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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 CH2CH2Cl (2-chloroethyl radical)
2A' CS
1910171554
InChI=1S/C2H4Cl/c1-2-3/h1-2H2 INChIKey=WOWSRBBIBJLBJW-UHFFFAOYSA-N
wB97X-D/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4598 |
0.8124 |
0.0000 |
|
-1.6232 |
-0.3955 |
0.0000 |
| C2 |
0.0000 |
0.8694 |
0.0000 |
|
-0.5906 |
0.6381 |
0.0000 |
| Cl3 |
0.7019 |
-0.8320 |
0.0000 |
|
1.0803 |
-0.1338 |
0.0000 |
| H4 |
-1.9984 |
0.6929 |
0.9289 |
|
-1.9373 |
-0.8490 |
0.9289 |
| H5 |
-1.9984 |
0.6929 |
-0.9289 |
|
-1.9373 |
-0.8490 |
-0.9289 |
| H6 |
0.4117 |
1.3340 |
-0.8908 |
|
-0.6040 |
1.2586 |
-0.8908 |
| H7 |
0.4117 |
1.3340 |
0.8908 |
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-0.6040 |
1.2586 |
0.8908 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4610 |
2.7161 |
1.0803 |
1.0803 |
2.1373 |
2.1373 |
| C2 |
1.4610 |
| 1.8406 |
2.2108 |
2.2108 |
1.0857 |
1.0857 |
| Cl3 |
2.7161 |
1.8406 |
| 3.2373 |
3.2373 |
2.3600 |
2.3600 |
| H4 |
1.0803 |
2.2108 |
3.2373 |
| 1.8577 |
3.0872 |
2.4942 |
| H5 |
1.0803 |
2.2108 |
3.2373 |
1.8577 |
| 2.4942 |
3.0872 |
| H6 |
2.1373 |
1.0857 |
2.3600 |
3.0872 |
2.4942 |
| 1.7816 |
| H7 |
2.1373 |
1.0857 |
2.3600 |
2.4942 |
3.0872 |
1.7816 |
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Maximum atom distance is 3.2373Å
between atoms Cl3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.179 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
113.304 |
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C1 |
C2 |
H7 |
113.304 |
|
C2 |
C1 |
H4 |
120.164 |
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C2 |
C1 |
H5 |
120.164 |
|
Cl3 |
C2 |
H6 |
104.532 |
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Cl3 |
C2 |
H7 |
104.532 |
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H4 |
C1 |
H5 |
118.585 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.