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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 CH3CHCH (1-propenyl radical)
2A' CS
1910171554
InChI=1S/C3H5/c1-3-2/h1,3H,2H3 INChIKey=ZLRGTQBGRLOXCT-UHFFFAOYSA-N
wB97X-D/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4479 |
0.0000 |
|
0.2062 |
0.3976 |
0.0000 |
| C2 |
1.3027 |
0.3333 |
0.0000 |
|
1.3100 |
-0.3038 |
0.0000 |
| C3 |
-0.9729 |
-0.6990 |
0.0000 |
|
-1.1854 |
-0.1727 |
0.0000 |
| H4 |
-0.4286 |
1.4540 |
0.0000 |
|
0.2888 |
1.4882 |
0.0000 |
| H5 |
2.1409 |
1.0192 |
0.0000 |
|
2.3697 |
-0.0807 |
0.0000 |
| H6 |
-0.4514 |
-1.6569 |
0.0000 |
|
-1.1634 |
-1.2631 |
0.0000 |
| H7 |
-1.6200 |
-0.6549 |
0.8813 |
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-1.7396 |
0.1643 |
0.8813 |
| H8 |
-1.6200 |
-0.6549 |
-0.8813 |
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-1.7396 |
0.1643 |
-0.8813 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3078 |
1.5039 |
1.0937 |
2.2158 |
2.1526 |
2.1487 |
2.1487 |
| C2 |
1.3078 |
| 2.4988 |
2.0625 |
1.0830 |
2.6529 |
3.2087 |
3.2087 |
| C3 |
1.5039 |
2.4988 |
| 2.2207 |
3.5563 |
1.0907 |
1.0942 |
1.0942 |
| H4 |
1.0937 |
2.0625 |
2.2207 |
| 2.6061 |
3.1110 |
2.5775 |
2.5775 |
| H5 |
2.2158 |
1.0830 |
3.5563 |
2.6061 |
| 3.7257 |
4.2099 |
4.2099 |
| H6 |
2.1526 |
2.6529 |
1.0907 |
3.1110 |
3.7257 |
| 1.7737 |
1.7737 |
| H7 |
2.1487 |
3.2087 |
1.0942 |
2.5775 |
4.2099 |
1.7737 |
| 1.7625 |
| H8 |
2.1487 |
3.2087 |
1.0942 |
2.5775 |
4.2099 |
1.7737 |
1.7625 |
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Maximum atom distance is 4.2099Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
125.283 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
135.682 |
|
C1 |
C3 |
H6 |
111.128 |
|
C1 |
C3 |
H7 |
110.599 |
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C1 |
C3 |
H8 |
110.599 |
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C2 |
C1 |
H4 |
118.101 |
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C3 |
C1 |
H4 |
116.616 |
|
H6 |
C3 |
H7 |
108.551 |
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H6 |
C3 |
H8 |
108.551 |
|
H7 |
C3 |
H8 |
107.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.