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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
PBEPBEultrafine/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4512 |
0.5980 |
-0.0609 |
|
-0.4392 |
0.6088 |
-0.0377 |
| C2 |
1.6565 |
-0.2645 |
0.0076 |
|
-1.6614 |
-0.2319 |
-0.0082 |
| Cl3 |
-1.1212 |
-0.1286 |
0.0052 |
|
1.1184 |
-0.1508 |
0.0033 |
| H4 |
0.4559 |
1.6676 |
0.1534 |
|
-0.4238 |
1.6686 |
0.2203 |
| H5 |
1.6100 |
-1.0889 |
-0.7253 |
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-1.6282 |
-1.0263 |
-0.7743 |
| H6 |
2.5556 |
0.3373 |
-0.2025 |
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-2.5477 |
0.3956 |
-0.1962 |
| H7 |
1.7924 |
-0.7313 |
1.0058 |
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-1.8102 |
-0.7364 |
0.9695 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4837 |
1.7334 |
1.0909 |
2.1517 |
2.1252 |
2.1687 |
| C2 |
1.4837 |
| 2.7810 |
2.2794 |
1.1041 |
1.1021 |
1.1102 |
| Cl3 |
1.7334 |
2.7810 |
| 2.3949 |
2.9858 |
3.7120 |
3.1390 |
| H4 |
1.0909 |
2.2794 |
2.3949 |
| 3.1149 |
2.5110 |
2.8753 |
| H5 |
2.1517 |
1.1041 |
2.9858 |
3.1149 |
| 1.7893 |
1.7770 |
| H6 |
2.1252 |
1.1021 |
3.7120 |
2.5110 |
1.7893 |
| 1.7844 |
| H7 |
2.1687 |
1.1102 |
3.1390 |
2.8753 |
1.7770 |
1.7844 |
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Maximum atom distance is 3.7120Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
119.438 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.663 |
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C1 |
C2 |
H6 |
109.665 |
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C1 |
C2 |
H7 |
112.665 |
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C2 |
C1 |
H4 |
123.875 |
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H5 |
C2 |
H6 |
108.393 |
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H5 |
C2 |
H7 |
106.740 |
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H6 |
C2 |
H7 |
107.526 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.