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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
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4578 |
0.0000 |
|
-0.2082 |
-0.4077 |
0.0000 |
| C2 |
1.3135 |
0.3408 |
0.0000 |
|
-1.3248 |
0.2938 |
0.0000 |
| C3 |
-0.9750 |
-0.7156 |
0.0000 |
|
1.1938 |
0.1939 |
0.0000 |
| H4 |
-0.4717 |
1.4553 |
0.0000 |
|
-0.2417 |
-1.5106 |
0.0000 |
| H5 |
2.1284 |
1.0751 |
0.0000 |
|
-2.3845 |
0.0105 |
0.0000 |
| H6 |
-0.4392 |
-1.6726 |
0.0000 |
|
1.1518 |
1.2898 |
0.0000 |
| H7 |
-1.6244 |
-0.6778 |
0.8874 |
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1.7549 |
-0.1351 |
0.8874 |
| H8 |
-1.6244 |
-0.6778 |
-0.8874 |
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1.7549 |
-0.1351 |
-0.8874 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3187 |
1.5256 |
1.1034 |
2.2161 |
2.1751 |
2.1716 |
2.1716 |
| C2 |
1.3187 |
| 2.5205 |
2.1045 |
1.0969 |
2.6694 |
3.2336 |
3.2336 |
| C3 |
1.5256 |
2.5205 |
| 2.2284 |
3.5829 |
1.0967 |
1.1003 |
1.1003 |
| H4 |
1.1034 |
2.1045 |
2.2284 |
| 2.6277 |
3.1280 |
2.5819 |
2.5819 |
| H5 |
2.2161 |
1.0969 |
3.5829 |
2.6277 |
| 3.7606 |
4.2360 |
4.2360 |
| H6 |
2.1751 |
2.6694 |
1.0967 |
3.1280 |
3.7606 |
| 1.7837 |
1.7837 |
| H7 |
2.1716 |
3.2336 |
1.1003 |
2.5819 |
4.2360 |
1.7837 |
| 1.7748 |
| H8 |
2.1716 |
3.2336 |
1.1003 |
2.5819 |
4.2360 |
1.7837 |
1.7748 |
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Maximum atom distance is 4.2360Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
124.634 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
132.889 |
|
C1 |
C3 |
H6 |
111.034 |
|
C1 |
C3 |
H7 |
110.536 |
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C1 |
C3 |
H8 |
110.536 |
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C2 |
C1 |
H4 |
120.398 |
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C3 |
C1 |
H4 |
114.968 |
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H6 |
C3 |
H7 |
108.559 |
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H6 |
C3 |
H8 |
108.559 |
|
H7 |
C3 |
H8 |
107.513 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.