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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
CCSD=FULL/cc-pVQZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4458 |
|
0.4458 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
1.5263 |
|
1.5263 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2187 |
-0.1968 |
|
-0.1968 |
0.0000 |
1.2187 |
| C4 |
0.0000 |
-1.2187 |
-0.1968 |
|
-0.1968 |
0.0000 |
-1.2187 |
| H5 |
0.0000 |
2.1430 |
0.3537 |
|
0.3537 |
0.0000 |
2.1430 |
| H6 |
0.0000 |
-2.1430 |
0.3537 |
|
0.3537 |
0.0000 |
-2.1430 |
| H7 |
0.0000 |
1.2737 |
-1.2735 |
|
-1.2735 |
0.0000 |
1.2737 |
| H8 |
0.0000 |
-1.2737 |
-1.2735 |
|
-1.2735 |
0.0000 |
-1.2737 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.0805 |
1.3777 |
1.3777 |
2.1450 |
2.1450 |
2.1397 |
2.1397 |
| H2 |
1.0805 |
| 2.1105 |
2.1105 |
2.4429 |
2.4429 |
3.0759 |
3.0759 |
| C3 |
1.3777 |
2.1105 |
| 2.4374 |
1.0758 |
3.4064 |
1.0781 |
2.7150 |
| C4 |
1.3777 |
2.1105 |
2.4374 |
| 3.4064 |
1.0758 |
2.7150 |
1.0781 |
| H5 |
2.1450 |
2.4429 |
1.0758 |
3.4064 |
| 4.2860 |
1.8448 |
3.7843 |
| H6 |
2.1450 |
2.4429 |
3.4064 |
1.0758 |
4.2860 |
| 3.7843 |
1.8448 |
| H7 |
2.1397 |
3.0759 |
1.0781 |
2.7150 |
1.8448 |
3.7843 |
| 2.5474 |
| H8 |
2.1397 |
3.0759 |
2.7150 |
1.0781 |
3.7843 |
1.8448 |
2.5474 |
|
Maximum atom distance is 4.2860Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
124.397 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
121.423 |
|
C1 |
C3 |
H7 |
120.727 |
|
C1 |
C4 |
H6 |
121.423 |
|
C1 |
C4 |
H8 |
120.727 |
|
H2 |
C1 |
C3 |
117.802 |
|
H2 |
C1 |
C4 |
117.802 |
|
H5 |
C3 |
H7 |
117.851 |
|
H6 |
C4 |
H8 |
117.851 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.