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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/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4524 |
0.6001 |
-0.0665 |
|
-0.4407 |
0.6102 |
-0.0524 |
| C2 |
1.6554 |
-0.2650 |
0.0079 |
|
-1.6602 |
-0.2333 |
-0.0018 |
| Cl3 |
-1.1213 |
-0.1288 |
0.0056 |
|
1.1186 |
-0.1504 |
0.0045 |
| H4 |
0.4564 |
1.6741 |
0.1667 |
|
-0.4246 |
1.6779 |
0.2077 |
| H5 |
1.5980 |
-1.1102 |
-0.7106 |
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-1.6173 |
-1.0612 |
-0.7410 |
| H6 |
2.5627 |
0.3301 |
-0.2208 |
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-2.5554 |
0.3848 |
-0.2172 |
| H7 |
1.7979 |
-0.7159 |
1.0207 |
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-1.8137 |
-0.7064 |
0.9992 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4836 |
1.7358 |
1.0990 |
2.1569 |
2.1331 |
2.1735 |
| C2 |
1.4836 |
| 2.7801 |
2.2854 |
1.1108 |
1.1089 |
1.1177 |
| Cl3 |
1.7358 |
2.7801 |
| 2.4011 |
2.9784 |
3.7194 |
3.1460 |
| H4 |
1.0990 |
2.2854 |
2.4011 |
| 3.1345 |
2.5284 |
2.8707 |
| H5 |
2.1569 |
1.1108 |
2.9784 |
3.1345 |
| 1.8014 |
1.7869 |
| H6 |
2.1331 |
1.1089 |
3.7194 |
2.5284 |
1.8014 |
| 1.7945 |
| H7 |
2.1735 |
1.1177 |
3.1460 |
2.8707 |
1.7869 |
1.7945 |
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Maximum atom distance is 3.7194Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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C2 |
C1 |
Cl3 |
119.221 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.672 |
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C1 |
C2 |
H6 |
109.882 |
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C1 |
C2 |
H7 |
112.586 |
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C2 |
C1 |
H4 |
123.799 |
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H5 |
C2 |
H6 |
108.497 |
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H5 |
C2 |
H7 |
106.607 |
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H6 |
C2 |
H7 |
107.400 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.