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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 C3H5 (Allyl radical)
2A2 C2V
1910171554
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4459 |
|
0.4459 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.5339 |
|
1.5339 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2177 |
-0.1962 |
|
-0.1962 |
0.0000 |
1.2177 |
| C4 |
0.0000 |
-1.2177 |
-0.1962 |
|
-0.1962 |
0.0000 |
-1.2177 |
| H5 |
0.0000 |
2.1512 |
0.3512 |
|
0.3512 |
0.0000 |
2.1512 |
| H6 |
0.0000 |
-2.1512 |
0.3512 |
|
0.3512 |
0.0000 |
-2.1512 |
| H7 |
0.0000 |
1.2778 |
-1.2787 |
|
-1.2787 |
0.0000 |
1.2778 |
| H8 |
0.0000 |
-1.2778 |
-1.2787 |
|
-1.2787 |
0.0000 |
-1.2778 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.0880 |
1.3766 |
1.3766 |
2.1533 |
2.1533 |
2.1464 |
2.1464 |
| H2 |
1.0880 |
| 2.1156 |
2.1156 |
2.4549 |
2.4549 |
3.0893 |
3.0893 |
| C3 |
1.3766 |
2.1156 |
| 2.4353 |
1.0821 |
3.4130 |
1.0842 |
2.7202 |
| C4 |
1.3766 |
2.1156 |
2.4353 |
| 3.4130 |
1.0821 |
2.7202 |
1.0842 |
| H5 |
2.1533 |
2.4549 |
1.0821 |
3.4130 |
| 4.3023 |
1.8491 |
3.7967 |
| H6 |
2.1533 |
2.4549 |
3.4130 |
1.0821 |
4.3023 |
| 3.7967 |
1.8491 |
| H7 |
2.1464 |
3.0893 |
1.0842 |
2.7202 |
1.8491 |
3.7967 |
| 2.5557 |
| H8 |
2.1464 |
3.0893 |
2.7202 |
1.0842 |
3.7967 |
1.8491 |
2.5557 |
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Maximum atom distance is 4.3023Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
124.742 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.492 |
|
C1 |
C3 |
H7 |
121.279 |
|
C1 |
C4 |
H6 |
121.492 |
|
C1 |
C4 |
H8 |
121.279 |
|
H2 |
C1 |
C3 |
117.629 |
|
H2 |
C1 |
C4 |
117.629 |
|
H5 |
C3 |
H7 |
117.229 |
|
H6 |
C4 |
H8 |
117.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.