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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
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4513 |
0.0000 |
|
0.2003 |
0.4045 |
0.0000 |
| C2 |
1.3174 |
0.3156 |
0.0000 |
|
1.3206 |
-0.3018 |
0.0000 |
| C3 |
-0.9840 |
-0.6880 |
0.0000 |
|
-1.1871 |
-0.1799 |
0.0000 |
| H4 |
-0.4156 |
1.4524 |
0.0000 |
|
0.2721 |
1.4860 |
0.0000 |
| H5 |
2.1431 |
0.9992 |
0.0000 |
|
2.3639 |
-0.0558 |
0.0000 |
| H6 |
-0.4759 |
-1.6449 |
0.0000 |
|
-1.1565 |
-1.2629 |
0.0000 |
| H7 |
-1.6261 |
-0.6401 |
0.8758 |
|
-1.7412 |
0.1481 |
0.8758 |
| H8 |
-1.6261 |
-0.6401 |
-0.8758 |
|
-1.7412 |
0.1481 |
-0.8758 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3244 |
1.5055 |
1.0839 |
2.2120 |
2.1496 |
2.1453 |
2.1453 |
| C2 |
1.3244 |
| 2.5107 |
2.0726 |
1.0719 |
2.6570 |
3.2163 |
3.2163 |
| C3 |
1.5055 |
2.5107 |
| 2.2146 |
3.5532 |
1.0834 |
1.0870 |
1.0870 |
| H4 |
1.0839 |
2.0726 |
2.2146 |
| 2.5986 |
3.0979 |
2.5711 |
2.5711 |
| H5 |
2.2120 |
1.0719 |
3.5532 |
2.5986 |
| 3.7216 |
4.2025 |
4.2025 |
| H6 |
2.1496 |
2.6570 |
1.0834 |
3.0979 |
3.7216 |
| 1.7606 |
1.7606 |
| H7 |
2.1453 |
3.2163 |
1.0870 |
2.5711 |
4.2025 |
1.7606 |
| 1.7515 |
| H8 |
2.1453 |
3.2163 |
1.0870 |
2.5711 |
4.2025 |
1.7606 |
1.7515 |
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Maximum atom distance is 4.2025Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
124.933 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
134.499 |
|
C1 |
C3 |
H6 |
111.216 |
|
C1 |
C3 |
H7 |
110.653 |
|
C1 |
C3 |
H8 |
110.653 |
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C2 |
C1 |
H4 |
118.429 |
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C3 |
C1 |
H4 |
116.638 |
|
H6 |
C3 |
H7 |
108.421 |
|
H6 |
C3 |
H8 |
108.421 |
|
H7 |
C3 |
H8 |
107.352 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.