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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
LSDA/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4471 |
0.0000 |
|
-0.2009 |
-0.3994 |
0.0000 |
| C2 |
1.3030 |
0.3329 |
0.0000 |
|
-1.3136 |
0.2881 |
0.0000 |
| C3 |
-0.9731 |
-0.6943 |
0.0000 |
|
1.1813 |
0.1830 |
0.0000 |
| H4 |
-0.4629 |
1.4559 |
0.0000 |
|
-0.2407 |
-1.5087 |
0.0000 |
| H5 |
2.1743 |
0.9887 |
0.0000 |
|
-2.3867 |
0.0937 |
0.0000 |
| H6 |
-0.4379 |
-1.6573 |
0.0000 |
|
1.1359 |
1.2838 |
0.0000 |
| H7 |
-1.6264 |
-0.6505 |
0.8916 |
|
1.7452 |
-0.1497 |
0.8916 |
| H8 |
-1.6264 |
-0.6505 |
-0.8916 |
|
1.7452 |
-0.1497 |
-0.8916 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3080 |
1.4999 |
1.1100 |
2.2407 |
2.1494 |
2.1551 |
2.1551 |
| C2 |
1.3080 |
| 2.4972 |
2.0927 |
1.0905 |
2.6442 |
3.2160 |
3.2160 |
| C3 |
1.4999 |
2.4972 |
| 2.2100 |
3.5691 |
1.1017 |
1.1061 |
1.1061 |
| H4 |
1.1100 |
2.0927 |
2.2100 |
| 2.6782 |
3.1133 |
2.5662 |
2.5662 |
| H5 |
2.2407 |
1.0905 |
3.5691 |
2.6782 |
| 3.7182 |
4.2339 |
4.2339 |
| H6 |
2.1494 |
2.6442 |
1.1017 |
3.1133 |
3.7182 |
| 1.7947 |
1.7947 |
| H7 |
2.1551 |
3.2160 |
1.1061 |
2.5662 |
4.2339 |
1.7947 |
| 1.7831 |
| H8 |
2.1551 |
3.2160 |
1.1061 |
2.5662 |
4.2339 |
1.7947 |
1.7831 |
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Maximum atom distance is 4.2339Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
125.443 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
138.024 |
|
C1 |
C3 |
H6 |
110.487 |
|
C1 |
C3 |
H7 |
110.668 |
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C1 |
C3 |
H8 |
110.668 |
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C2 |
C1 |
H4 |
119.652 |
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C3 |
C1 |
H4 |
114.906 |
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H6 |
C3 |
H7 |
108.758 |
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H6 |
C3 |
H8 |
108.758 |
|
H7 |
C3 |
H8 |
107.417 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.