|
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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4425 |
0.0000 |
|
-0.2006 |
-0.3944 |
0.0000 |
| C2 |
1.3122 |
0.3363 |
0.0000 |
|
-1.3221 |
0.2951 |
0.0000 |
| C3 |
-0.9788 |
-0.6964 |
0.0000 |
|
1.1881 |
0.1771 |
0.0000 |
| H4 |
-0.4367 |
1.4581 |
0.0000 |
|
-0.2717 |
-1.4976 |
0.0000 |
| H5 |
2.1681 |
1.0116 |
0.0000 |
|
-2.3911 |
0.0812 |
0.0000 |
| H6 |
-0.4636 |
-1.6671 |
0.0000 |
|
1.1689 |
1.2758 |
0.0000 |
| H7 |
-1.6343 |
-0.6482 |
0.8858 |
|
1.7506 |
-0.1631 |
0.8858 |
| H8 |
-1.6343 |
-0.6482 |
-0.8858 |
|
1.7506 |
-0.1631 |
-0.8858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3165 |
1.5017 |
1.1055 |
2.2415 |
2.1599 |
2.1552 |
2.1552 |
| C2 |
1.3165 |
| 2.5130 |
2.0778 |
1.0902 |
2.6771 |
3.2305 |
3.2305 |
| C3 |
1.5017 |
2.5130 |
| 2.2217 |
3.5805 |
1.0989 |
1.1030 |
1.1030 |
| H4 |
1.1055 |
2.0778 |
2.2217 |
| 2.6428 |
3.1253 |
2.5798 |
2.5798 |
| H5 |
2.2415 |
1.0902 |
3.5805 |
2.6428 |
| 3.7551 |
4.2424 |
4.2424 |
| H6 |
2.1599 |
2.6771 |
1.0989 |
3.1253 |
3.7551 |
| 1.7870 |
1.7870 |
| H7 |
2.1552 |
3.2305 |
1.1030 |
2.5798 |
4.2424 |
1.7870 |
| 1.7715 |
| H8 |
2.1552 |
3.2305 |
1.1030 |
2.5798 |
4.2424 |
1.7870 |
1.7715 |
|
Maximum atom distance is 4.2424Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
126.050 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
137.101 |
|
C1 |
C3 |
H6 |
111.367 |
|
C1 |
C3 |
H7 |
110.744 |
|
C1 |
C3 |
H8 |
110.744 |
|
C2 |
C1 |
H4 |
117.892 |
|
C3 |
C1 |
H4 |
116.058 |
|
H6 |
C3 |
H7 |
108.498 |
|
H6 |
C3 |
H8 |
108.498 |
|
H7 |
C3 |
H8 |
106.842 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.