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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
QCISD(TQ)/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 |
0.4524 |
|
0.0000 |
0.4524 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.5388 |
|
0.0000 |
1.5388 |
0.0000 |
| C3 |
0.0000 |
1.2301 |
-0.1991 |
|
1.2301 |
-0.1991 |
0.0000 |
| C4 |
0.0000 |
-1.2301 |
-0.1991 |
|
-1.2301 |
-0.1991 |
0.0000 |
| H5 |
0.0000 |
2.1622 |
0.3489 |
|
2.1622 |
0.3489 |
0.0000 |
| H6 |
0.0000 |
-2.1622 |
0.3489 |
|
-2.1622 |
0.3489 |
0.0000 |
| H7 |
0.0000 |
1.2863 |
-1.2810 |
|
1.2863 |
-1.2810 |
0.0000 |
| H8 |
0.0000 |
-1.2863 |
-1.2810 |
|
-1.2863 |
-1.2810 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.0864 |
1.3920 |
1.3920 |
2.1647 |
2.1647 |
2.1585 |
2.1585 |
| H2 |
1.0864 |
| 2.1292 |
2.1292 |
2.4680 |
2.4680 |
3.0994 |
3.0994 |
| C3 |
1.3920 |
2.1292 |
| 2.4603 |
1.0812 |
3.4363 |
1.0834 |
2.7392 |
| C4 |
1.3920 |
2.1292 |
2.4603 |
| 3.4363 |
1.0812 |
2.7392 |
1.0834 |
| H5 |
2.1647 |
2.4680 |
1.0812 |
3.4363 |
| 4.3244 |
1.8503 |
3.8143 |
| H6 |
2.1647 |
2.4680 |
3.4363 |
1.0812 |
4.3244 |
| 3.8143 |
1.8503 |
| H7 |
2.1585 |
3.0994 |
1.0834 |
2.7392 |
1.8503 |
3.8143 |
| 2.5727 |
| H8 |
2.1585 |
3.0994 |
2.7392 |
1.0834 |
3.8143 |
1.8503 |
2.5727 |
|
Maximum atom distance is 4.3244Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
124.188 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.642 |
|
C1 |
C3 |
H7 |
120.880 |
|
C1 |
C4 |
H6 |
121.642 |
|
C1 |
C4 |
H8 |
120.880 |
|
H2 |
C1 |
C3 |
117.906 |
|
H2 |
C1 |
C4 |
117.906 |
|
H5 |
C3 |
H7 |
117.478 |
|
H6 |
C4 |
H8 |
117.478 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.