|
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
CID/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4526 |
0.0000 |
|
-0.2129 |
-0.3993 |
0.0000 |
| C2 |
1.3112 |
0.3445 |
0.0000 |
|
-1.3191 |
0.3130 |
0.0000 |
| C3 |
-0.9782 |
-0.7085 |
0.0000 |
|
1.1965 |
0.1649 |
0.0000 |
| H4 |
-0.4539 |
1.4505 |
0.0000 |
|
-0.2820 |
-1.4935 |
0.0000 |
| H5 |
2.1514 |
1.0281 |
0.0000 |
|
-2.3821 |
0.1051 |
0.0000 |
| H6 |
-0.4446 |
-1.6654 |
0.0000 |
|
1.1760 |
1.2602 |
0.0000 |
| H7 |
-1.6256 |
-0.6726 |
0.8864 |
|
1.7509 |
-0.1715 |
0.8864 |
| H8 |
-1.6256 |
-0.6726 |
-0.8864 |
|
1.7509 |
-0.1715 |
-0.8864 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3157 |
1.5181 |
1.0964 |
2.2270 |
2.1641 |
2.1666 |
2.1666 |
| C2 |
1.3157 |
| 2.5199 |
2.0830 |
1.0831 |
2.6689 |
3.2319 |
3.2319 |
| C3 |
1.5181 |
2.5199 |
| 2.2217 |
3.5791 |
1.0956 |
1.0983 |
1.0983 |
| H4 |
1.0964 |
2.0830 |
2.2217 |
| 2.6393 |
3.1159 |
2.5819 |
2.5819 |
| H5 |
2.2270 |
1.0831 |
3.5791 |
2.6393 |
| 3.7409 |
4.2360 |
4.2360 |
| H6 |
2.1641 |
2.6689 |
1.0956 |
3.1159 |
3.7409 |
| 1.7793 |
1.7793 |
| H7 |
2.1666 |
3.2319 |
1.0983 |
2.5819 |
4.2360 |
1.7793 |
| 1.7728 |
| H8 |
2.1666 |
3.2319 |
1.0983 |
2.5819 |
4.2360 |
1.7793 |
1.7728 |
|
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 |
125.405 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
136.158 |
|
C1 |
C3 |
H6 |
110.744 |
|
C1 |
C3 |
H7 |
110.783 |
|
C1 |
C3 |
H8 |
110.783 |
|
C2 |
C1 |
H4 |
119.167 |
|
C3 |
C1 |
H4 |
115.428 |
|
H6 |
C3 |
H7 |
108.398 |
|
H6 |
C3 |
H8 |
108.398 |
|
H7 |
C3 |
H8 |
107.628 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.