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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
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0374 |
0.8932 |
0.0000 |
|
0.0027 |
-0.0373 |
0.8932 |
| H2 |
0.7528 |
1.6618 |
0.0000 |
|
-0.0542 |
0.7508 |
1.6618 |
| C3 |
-0.0374 |
-0.4201 |
0.6623 |
|
0.6633 |
0.0104 |
-0.4201 |
| C4 |
-0.0374 |
-0.4201 |
-0.6623 |
|
-0.6579 |
-0.0850 |
-0.4201 |
| H5 |
-0.0394 |
-0.9896 |
1.5893 |
|
1.5880 |
0.0751 |
-0.9896 |
| H6 |
-0.0394 |
-0.9896 |
-1.5893 |
|
-1.5823 |
-0.1538 |
-0.9896 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
H5 |
H6 |
| C1 |
|
1.1024 |
1.4708 |
1.4708 |
2.4639 |
2.4639 |
| H2 |
1.1024 |
| 2.3233 |
2.3233 |
3.1912 |
3.1912 |
| C3 |
1.4708 |
2.3233 |
|
1.3247 |
1.0879 |
2.3226 |
| C4 |
1.4708 |
2.3233 |
1.3247 |
| 2.3226 |
1.0879 |
| H5 |
2.4639 |
3.1912 |
1.0879 |
2.3226 |
| 3.1786 |
| H6 |
2.4639 |
3.1912 |
2.3226 |
1.0879 |
3.1786 |
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Maximum atom distance is 3.1912Å
between atoms H2 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C4 |
63.236 |
|
C1 |
C4 |
C3 |
63.236 |
|
C3 |
C1 |
C4 |
53.528 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
148.330 |
|
C1 |
C4 |
H6 |
148.330 |
|
H2 |
C1 |
C3 |
128.502 |
|
H2 |
C1 |
C4 |
128.502 |
|
C3 |
C4 |
H6 |
148.433 |
|
C4 |
C3 |
H5 |
148.433 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.