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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4451 |
0.0000 |
|
0.2024 |
0.3964 |
0.0000 |
| C2 |
1.3096 |
0.3379 |
0.0000 |
|
1.3200 |
-0.2947 |
0.0000 |
| C3 |
-0.9764 |
-0.6984 |
0.0000 |
|
-1.1872 |
-0.1779 |
0.0000 |
| H4 |
-0.4423 |
1.4510 |
0.0000 |
|
0.2661 |
1.4934 |
0.0000 |
| H5 |
2.1567 |
1.0128 |
0.0000 |
|
2.3813 |
-0.0789 |
0.0000 |
| H6 |
-0.4579 |
-1.6610 |
0.0000 |
|
-1.1633 |
-1.2710 |
0.0000 |
| H7 |
-1.6279 |
-0.6552 |
0.8822 |
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-1.7477 |
0.1569 |
0.8822 |
| H8 |
-1.6279 |
-0.6552 |
-0.8822 |
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-1.7477 |
0.1569 |
-0.8822 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3140 |
1.5036 |
1.0988 |
2.2301 |
2.1553 |
2.1538 |
2.1538 |
| C2 |
1.3140 |
| 2.5099 |
2.0756 |
1.0831 |
2.6683 |
3.2238 |
3.2238 |
| C3 |
1.5036 |
2.5099 |
| 2.2147 |
3.5699 |
1.0933 |
1.0976 |
1.0976 |
| H4 |
1.0988 |
2.0756 |
2.2147 |
| 2.6356 |
3.1120 |
2.5729 |
2.5729 |
| H5 |
2.2301 |
1.0831 |
3.5699 |
2.6356 |
| 3.7397 |
4.2288 |
4.2288 |
| H6 |
2.1553 |
2.6683 |
1.0933 |
3.1120 |
3.7397 |
| 1.7773 |
1.7773 |
| H7 |
2.1538 |
3.2238 |
1.0976 |
2.5729 |
4.2288 |
1.7773 |
| 1.7644 |
| H8 |
2.1538 |
3.2238 |
1.0976 |
2.5729 |
4.2288 |
1.7773 |
1.7644 |
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Maximum atom distance is 4.2288Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
125.812 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
136.775 |
|
C1 |
C3 |
H6 |
111.203 |
|
C1 |
C3 |
H7 |
110.824 |
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C1 |
C3 |
H8 |
110.824 |
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C2 |
C1 |
H4 |
118.414 |
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C3 |
C1 |
H4 |
115.774 |
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H6 |
C3 |
H7 |
108.430 |
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H6 |
C3 |
H8 |
108.430 |
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H7 |
C3 |
H8 |
106.989 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.