|
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 C3H5 (Allyl radical)
2A2 C2V
1910171554
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N
CBS-Q
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4477 |
|
0.0000 |
0.4477 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.5278 |
|
0.0000 |
1.5278 |
0.0000 |
| C3 |
0.0000 |
1.2337 |
-0.1979 |
|
1.2337 |
-0.1979 |
0.0000 |
| C4 |
0.0000 |
-1.2337 |
-0.1979 |
|
-1.2337 |
-0.1979 |
0.0000 |
| H5 |
0.0000 |
2.1574 |
0.3537 |
|
2.1574 |
0.3537 |
0.0000 |
| H6 |
0.0000 |
-2.1574 |
0.3537 |
|
-2.1574 |
0.3537 |
0.0000 |
| H7 |
0.0000 |
1.3028 |
-1.2735 |
|
1.3028 |
-1.2735 |
0.0000 |
| H8 |
0.0000 |
-1.3028 |
-1.2735 |
|
-1.3028 |
-1.2735 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.0802 |
1.3924 |
1.3924 |
2.1595 |
2.1595 |
2.1586 |
2.1586 |
| H2 |
1.0802 |
| 2.1213 |
2.1213 |
2.4562 |
2.4562 |
3.0894 |
3.0894 |
| C3 |
1.3924 |
2.1213 |
| 2.4673 |
1.0759 |
3.4357 |
1.0778 |
2.7551 |
| C4 |
1.3924 |
2.1213 |
2.4673 |
| 3.4357 |
1.0759 |
2.7551 |
1.0778 |
| H5 |
2.1595 |
2.4562 |
1.0759 |
3.4357 |
| 4.3148 |
1.8380 |
3.8237 |
| H6 |
2.1595 |
2.4562 |
3.4357 |
1.0759 |
4.3148 |
| 3.8237 |
1.8380 |
| H7 |
2.1586 |
3.0894 |
1.0778 |
2.7551 |
1.8380 |
3.8237 |
| 2.6056 |
| H8 |
2.1586 |
3.0894 |
2.7551 |
1.0778 |
3.8237 |
1.8380 |
2.6056 |
|
Maximum atom distance is 4.3148Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
124.756 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.535 |
|
C1 |
C3 |
H7 |
121.299 |
|
C1 |
C4 |
H6 |
121.535 |
|
C1 |
C4 |
H8 |
121.299 |
|
H2 |
C1 |
C3 |
117.622 |
|
H2 |
C1 |
C4 |
117.622 |
|
H5 |
C3 |
H7 |
117.166 |
|
H6 |
C4 |
H8 |
117.166 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.