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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 C3H3 (cyclopropenyl radical)
1910171554
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0377 |
0.8937 |
0.0000 |
|
0.0027 |
-0.0376 |
0.8937 |
| H2 |
0.7573 |
1.6589 |
0.0000 |
|
-0.0547 |
0.7553 |
1.6589 |
| C3 |
-0.0377 |
-0.4200 |
0.6622 |
|
0.6632 |
0.0102 |
-0.4200 |
| C4 |
-0.0377 |
-0.4200 |
-0.6622 |
|
-0.6577 |
-0.0855 |
-0.4200 |
| H5 |
-0.0390 |
-0.9905 |
1.5900 |
|
1.5887 |
0.0760 |
-0.9905 |
| H6 |
-0.0390 |
-0.9905 |
-1.5900 |
|
-1.5830 |
-0.1538 |
-0.9905 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
| C1 |
|
1.1035 |
1.4711 |
1.4711 |
2.4654 |
2.4654 |
| H2 |
1.1035 |
| 2.3221 |
2.3221 |
3.1908 |
3.1908 |
| C3 |
1.4711 |
2.3221 |
|
1.3244 |
1.0891 |
2.3233 |
| C4 |
1.4711 |
2.3221 |
1.3244 |
| 2.3233 |
1.0891 |
| H5 |
2.4654 |
3.1908 |
1.0891 |
2.3233 |
| 3.1800 |
| H6 |
2.4654 |
3.1908 |
2.3233 |
1.0891 |
3.1800 |
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Maximum atom distance is 3.1908Å
between atoms H2 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
63.248 |
|
C1 |
C4 |
C3 |
63.248 |
|
C3 |
C1 |
C4 |
53.505 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
148.338 |
|
C1 |
C4 |
H6 |
148.338 |
|
H2 |
C1 |
C3 |
128.261 |
|
H2 |
C1 |
C4 |
128.261 |
|
C3 |
C4 |
H6 |
148.414 |
|
C4 |
C3 |
H5 |
148.414 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.