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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4552 |
0.0000 |
|
0.2179 |
0.3997 |
0.0000 |
| C2 |
1.2940 |
0.3635 |
0.0000 |
|
1.3101 |
-0.3002 |
0.0000 |
| C3 |
-0.9647 |
-0.7263 |
0.0000 |
|
-1.1946 |
-0.1760 |
0.0000 |
| H4 |
-0.4742 |
1.4415 |
0.0000 |
|
0.2735 |
1.4926 |
0.0000 |
| H5 |
2.1200 |
1.0600 |
0.0000 |
|
2.3687 |
-0.0840 |
0.0000 |
| H6 |
-0.4084 |
-1.6677 |
0.0000 |
|
-1.1567 |
-1.2688 |
0.0000 |
| H7 |
-1.6066 |
-0.6941 |
0.8874 |
|
-1.7428 |
0.1595 |
0.8874 |
| H8 |
-1.6066 |
-0.6941 |
-0.8874 |
|
-1.7428 |
0.1595 |
-0.8874 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2972 |
1.5253 |
1.0943 |
2.2045 |
2.1618 |
2.1656 |
2.1656 |
| C2 |
1.2972 |
| 2.5078 |
2.0709 |
1.0805 |
2.6502 |
3.2124 |
3.2124 |
| C3 |
1.5253 |
2.5078 |
| 2.2225 |
3.5645 |
1.0935 |
1.0957 |
1.0957 |
| H4 |
1.0943 |
2.0709 |
2.2225 |
| 2.6221 |
3.1098 |
2.5750 |
2.5750 |
| H5 |
2.2045 |
1.0805 |
3.5645 |
2.6221 |
| 3.7192 |
4.2133 |
4.2133 |
| H6 |
2.1618 |
2.6502 |
1.0935 |
3.1098 |
3.7192 |
| 1.7807 |
1.7807 |
| H7 |
2.1656 |
3.2124 |
1.0957 |
2.5750 |
4.2133 |
1.7807 |
| 1.7748 |
| H8 |
2.1656 |
3.2124 |
1.0957 |
2.5750 |
4.2133 |
1.7807 |
1.7748 |
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Maximum atom distance is 4.2133Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
125.173 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
135.805 |
|
C1 |
C3 |
H6 |
110.189 |
|
C1 |
C3 |
H7 |
110.352 |
|
C1 |
C3 |
H8 |
110.352 |
|
C2 |
C1 |
H4 |
119.737 |
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C3 |
C1 |
H4 |
115.089 |
|
H6 |
C3 |
H7 |
108.863 |
|
H6 |
C3 |
H8 |
108.863 |
|
H7 |
C3 |
H8 |
108.169 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.