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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
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4886 |
0.8423 |
0.0000 |
|
1.6649 |
0.3917 |
0.0000 |
| C2 |
0.0000 |
0.8764 |
0.0000 |
|
0.5948 |
-0.6437 |
0.0000 |
| Cl3 |
0.7156 |
-0.8475 |
0.0000 |
|
-1.1007 |
0.1368 |
0.0000 |
| H4 |
-2.0285 |
0.6902 |
0.9389 |
|
1.9582 |
0.8698 |
0.9389 |
| H5 |
-2.0285 |
0.6902 |
-0.9389 |
|
1.9582 |
0.8698 |
-0.9389 |
| H6 |
0.4118 |
1.3574 |
-0.9027 |
|
0.6188 |
-1.2765 |
-0.9027 |
| H7 |
0.4118 |
1.3574 |
0.9027 |
|
0.6188 |
-1.2765 |
0.9027 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4890 |
2.7774 |
1.0937 |
1.0937 |
2.1661 |
2.1661 |
| C2 |
1.4890 |
| 1.8665 |
2.2430 |
2.2430 |
1.1027 |
1.1027 |
| Cl3 |
2.7774 |
1.8665 |
| 3.2827 |
3.2827 |
2.4019 |
2.4019 |
| H4 |
1.0937 |
2.2430 |
3.2827 |
| 1.8778 |
3.1292 |
2.5302 |
| H5 |
1.0937 |
2.2430 |
3.2827 |
1.8778 |
| 2.5302 |
3.1292 |
| H6 |
2.1661 |
1.1027 |
2.4019 |
3.1292 |
2.5302 |
| 1.8054 |
| H7 |
2.1661 |
1.1027 |
2.4019 |
2.5302 |
3.1292 |
1.8054 |
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Maximum atom distance is 3.2827Å
between atoms Cl3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
111.230 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
112.544 |
|
C1 |
C2 |
H7 |
112.544 |
|
C2 |
C1 |
H4 |
119.782 |
|
C2 |
C1 |
H5 |
119.782 |
|
Cl3 |
C2 |
H6 |
105.052 |
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Cl3 |
C2 |
H7 |
105.052 |
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H4 |
C1 |
H5 |
118.288 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.