|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHCH (1-propenyl radical)
2A' CS
1910171554
InChI=1S/C3H5/c1-3-2/h1,3H,2H3 INChIKey=ZLRGTQBGRLOXCT-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4529 |
0.0000 |
|
0.2043 |
0.4041 |
0.0000 |
| C2 |
1.3057 |
0.3240 |
0.0000 |
|
1.3114 |
-0.2999 |
0.0000 |
| C3 |
-0.9757 |
-0.6939 |
0.0000 |
|
-1.1839 |
-0.1790 |
0.0000 |
| H4 |
-0.4341 |
1.4589 |
0.0000 |
|
0.2708 |
1.4979 |
0.0000 |
| H5 |
2.1498 |
1.0002 |
0.0000 |
|
2.3698 |
-0.0774 |
0.0000 |
| H6 |
-0.4486 |
-1.6504 |
0.0000 |
|
-1.1450 |
-1.2704 |
0.0000 |
| H7 |
-1.6234 |
-0.6533 |
0.8822 |
|
-1.7435 |
0.1494 |
0.8822 |
| H8 |
-1.6234 |
-0.6533 |
-0.8822 |
|
-1.7435 |
0.1494 |
-0.8822 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3120 |
1.5057 |
1.0957 |
2.2184 |
2.1506 |
2.1534 |
2.1534 |
| C2 |
1.3120 |
| 2.4982 |
2.0773 |
1.0815 |
2.6412 |
3.2114 |
3.2114 |
| C3 |
1.5057 |
2.4982 |
| 2.2199 |
3.5551 |
1.0921 |
1.0952 |
1.0952 |
| H4 |
1.0957 |
2.0773 |
2.2199 |
| 2.6244 |
3.1094 |
2.5796 |
2.5796 |
| H5 |
2.2184 |
1.0815 |
3.5551 |
2.6244 |
| 3.7118 |
4.2130 |
4.2130 |
| H6 |
2.1506 |
2.6412 |
1.0921 |
3.1094 |
3.7118 |
| 1.7756 |
1.7756 |
| H7 |
2.1534 |
3.2114 |
1.0952 |
2.5796 |
4.2130 |
1.7756 |
| 1.7644 |
| H8 |
2.1534 |
3.2114 |
1.0952 |
2.5796 |
4.2130 |
1.7756 |
1.7644 |
|
Maximum atom distance is 4.2130Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
124.758 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
135.671 |
|
C1 |
C3 |
H6 |
110.748 |
|
C1 |
C3 |
H7 |
110.794 |
|
C1 |
C3 |
H8 |
110.794 |
|
C2 |
C1 |
H4 |
118.976 |
|
C3 |
C1 |
H4 |
116.266 |
|
H6 |
C3 |
H7 |
108.536 |
|
H6 |
C3 |
H8 |
108.536 |
|
H7 |
C3 |
H8 |
107.323 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.