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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4426 |
0.0000 |
|
-0.2052 |
-0.3922 |
0.0000 |
| C2 |
1.3024 |
0.3528 |
0.0000 |
|
-1.3176 |
0.2911 |
0.0000 |
| C3 |
-0.9715 |
-0.7067 |
0.0000 |
|
1.1884 |
0.1758 |
0.0000 |
| H4 |
-0.4492 |
1.4430 |
0.0000 |
|
-0.2709 |
-1.4868 |
0.0000 |
| H5 |
2.1542 |
1.0144 |
0.0000 |
|
-2.3790 |
0.0998 |
0.0000 |
| H6 |
-0.4510 |
-1.6638 |
0.0000 |
|
1.1709 |
1.2652 |
0.0000 |
| H7 |
-1.6197 |
-0.6629 |
0.8797 |
|
1.7424 |
-0.1634 |
0.8797 |
| H8 |
-1.6197 |
-0.6629 |
-0.8797 |
|
1.7424 |
-0.1634 |
-0.8797 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3055 |
1.5049 |
1.0966 |
2.2288 |
2.1542 |
2.1493 |
2.1493 |
| C2 |
1.3055 |
| 2.5086 |
2.0631 |
1.0786 |
2.6723 |
3.2162 |
3.2162 |
| C3 |
1.5049 |
2.5086 |
| 2.2122 |
3.5682 |
1.0895 |
1.0936 |
1.0936 |
| H4 |
1.0966 |
2.0631 |
2.2122 |
| 2.6384 |
3.1068 |
2.5649 |
2.5649 |
| H5 |
2.2288 |
1.0786 |
3.5682 |
2.6384 |
| 3.7363 |
4.2225 |
4.2225 |
| H6 |
2.1542 |
2.6723 |
1.0895 |
3.1068 |
3.7363 |
| 1.7725 |
1.7725 |
| H7 |
2.1493 |
3.2162 |
1.0936 |
2.5649 |
4.2225 |
1.7725 |
| 1.7594 |
| H8 |
2.1493 |
3.2162 |
1.0936 |
2.5649 |
4.2225 |
1.7725 |
1.7594 |
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Maximum atom distance is 4.2225Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
126.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
138.217 |
|
C1 |
C3 |
H6 |
111.254 |
|
C1 |
C3 |
H7 |
110.612 |
|
C1 |
C3 |
H8 |
110.612 |
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C2 |
C1 |
H4 |
118.127 |
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C3 |
C1 |
H4 |
115.611 |
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H6 |
C3 |
H7 |
108.564 |
|
H6 |
C3 |
H8 |
108.564 |
|
H7 |
C3 |
H8 |
107.108 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.