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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 CHClCH3 (1-chloroethyl radical)
2A C1
1910171554
InChI=1S/C2H4Cl/c1-2-3/h2H,1H3 INChIKey=JSICDMRDIHNAKT-UHFFFAOYSA-N
CCD/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4430 |
0.6061 |
-0.0788 |
|
-0.4310 |
0.6173 |
-0.0550 |
| C2 |
1.6467 |
-0.2674 |
0.0104 |
|
-1.6516 |
-0.2357 |
-0.0054 |
| Cl3 |
-1.1105 |
-0.1295 |
0.0065 |
|
1.1078 |
-0.1511 |
0.0044 |
| H4 |
0.4550 |
1.6500 |
0.1977 |
|
-0.4239 |
1.6490 |
0.2641 |
| H5 |
1.5797 |
-1.0972 |
-0.6962 |
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-1.5979 |
-1.0369 |
-0.7453 |
| H6 |
2.5434 |
0.3129 |
-0.2147 |
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-2.5361 |
0.3706 |
-0.2089 |
| H7 |
1.7625 |
-0.6963 |
1.0130 |
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-1.7792 |
-0.7031 |
0.9785 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4899 |
1.7210 |
1.0799 |
2.1388 |
2.1251 |
2.1516 |
| C2 |
1.4899 |
| 2.7607 |
2.2654 |
1.0919 |
1.0916 |
1.0967 |
| Cl3 |
1.7210 |
2.7607 |
| 2.3778 |
2.9440 |
3.6872 |
3.0965 |
| H4 |
1.0799 |
2.2654 |
2.3778 |
| 3.1002 |
2.5139 |
2.8071 |
| H5 |
2.1388 |
1.0919 |
2.9440 |
3.1002 |
| 1.7746 |
1.7651 |
| H6 |
2.1251 |
1.0916 |
3.6872 |
2.5139 |
1.7746 |
| 1.7708 |
| H7 |
2.1516 |
1.0967 |
3.0965 |
2.8071 |
1.7651 |
1.7708 |
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Maximum atom distance is 3.6872Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
118.404 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.929 |
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C1 |
C2 |
H6 |
109.855 |
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C1 |
C2 |
H7 |
111.673 |
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C2 |
C1 |
H4 |
122.850 |
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H5 |
C2 |
H6 |
108.726 |
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H5 |
C2 |
H7 |
107.511 |
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H6 |
C2 |
H7 |
108.040 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.