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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
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4467 |
0.0000 |
|
0.2102 |
0.3941 |
0.0000 |
| C2 |
1.2907 |
0.3527 |
0.0000 |
|
1.3048 |
-0.2963 |
0.0000 |
| C3 |
-0.9626 |
-0.7117 |
0.0000 |
|
-1.1843 |
-0.1749 |
0.0000 |
| H4 |
-0.4506 |
1.4454 |
0.0000 |
|
0.2827 |
1.4873 |
0.0000 |
| H5 |
2.1253 |
1.0409 |
0.0000 |
|
2.3651 |
-0.0819 |
0.0000 |
| H6 |
-0.4243 |
-1.6618 |
0.0000 |
|
-1.1565 |
-1.2665 |
0.0000 |
| H7 |
-1.6095 |
-0.6752 |
0.8829 |
|
-1.7379 |
0.1618 |
0.8829 |
| H8 |
-1.6095 |
-0.6752 |
-0.8829 |
|
-1.7379 |
0.1618 |
-0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2941 |
1.5062 |
1.0956 |
2.2068 |
2.1508 |
2.1514 |
2.1514 |
| C2 |
1.2941 |
| 2.4920 |
2.0557 |
1.0817 |
2.6456 |
3.2011 |
3.2011 |
| C3 |
1.5062 |
2.4920 |
| 2.2170 |
3.5506 |
1.0920 |
1.0951 |
1.0951 |
| H4 |
1.0956 |
2.0557 |
2.2170 |
| 2.6074 |
3.1073 |
2.5728 |
2.5728 |
| H5 |
2.2068 |
1.0817 |
3.5506 |
2.6074 |
| 3.7155 |
4.2039 |
4.2039 |
| H6 |
2.1508 |
2.6456 |
1.0920 |
3.1073 |
3.7155 |
| 1.7769 |
1.7769 |
| H7 |
2.1514 |
3.2011 |
1.0951 |
2.5728 |
4.2039 |
1.7769 |
| 1.7658 |
| H8 |
2.1514 |
3.2011 |
1.0951 |
2.5728 |
4.2039 |
1.7769 |
1.7658 |
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Maximum atom distance is 4.2039Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
125.557 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
136.323 |
|
C1 |
C3 |
H6 |
110.740 |
|
C1 |
C3 |
H7 |
110.602 |
|
C1 |
C3 |
H8 |
110.602 |
|
C2 |
C1 |
H4 |
118.453 |
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C3 |
C1 |
H4 |
115.990 |
|
H6 |
C3 |
H7 |
108.675 |
|
H6 |
C3 |
H8 |
108.675 |
|
H7 |
C3 |
H8 |
107.453 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.