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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 C5H7 (cyclopentenyl radical)
2A2 C2V
1910171554
InChI=1S/C5H7/c1-2-4-5-3-1/h1-3H,4-5H2 INChIKey=MNLVCBKWEVXHGE-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2870 |
|
1.2870 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1649 |
0.5139 |
|
0.5139 |
1.1649 |
0.0000 |
| C3 |
0.0000 |
-1.1649 |
0.5139 |
|
0.5139 |
-1.1649 |
0.0000 |
| C4 |
0.0000 |
0.7833 |
-0.9772 |
|
-0.9772 |
0.7833 |
0.0000 |
| C5 |
0.0000 |
-0.7833 |
-0.9772 |
|
-0.9772 |
-0.7833 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3756 |
|
2.3756 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.2310 |
0.7215 |
|
0.7215 |
2.2310 |
0.0000 |
| H8 |
0.0000 |
-2.2310 |
0.7215 |
|
0.7215 |
-2.2310 |
0.0000 |
| H9 |
0.8808 |
1.1961 |
-1.4951 |
|
-1.4951 |
1.1961 |
0.8808 |
| H10 |
-0.8808 |
1.1961 |
-1.4951 |
|
-1.4951 |
1.1961 |
-0.8808 |
| H11 |
0.8808 |
-1.1961 |
-1.4951 |
|
-1.4951 |
-1.1961 |
0.8808 |
| H12 |
-0.8808 |
-1.1961 |
-1.4951 |
|
-1.4951 |
-1.1961 |
-0.8808 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3981 |
1.3981 |
2.3959 |
2.3959 |
1.0886 |
2.3015 |
2.3015 |
3.1539 |
3.1539 |
3.1539 |
3.1539 |
| C2 |
1.3981 |
| 2.3297 |
1.5392 |
2.4533 |
2.1962 |
1.0861 |
3.4022 |
2.1938 |
2.1938 |
3.2228 |
3.2228 |
| C3 |
1.3981 |
2.3297 |
| 2.4533 |
1.5392 |
2.1962 |
3.4022 |
1.0861 |
3.2228 |
3.2228 |
2.1938 |
2.1938 |
| C4 |
2.3959 |
1.5392 |
2.4533 |
|
1.5666 |
3.4431 |
2.2319 |
3.4600 |
1.1020 |
1.1020 |
2.2276 |
2.2276 |
| C5 |
2.3959 |
2.4533 |
1.5392 |
1.5666 |
| 3.4431 |
3.4600 |
2.2319 |
2.2276 |
2.2276 |
1.1020 |
1.1020 |
| H6 |
1.0886 |
2.1962 |
2.1962 |
3.4431 |
3.4431 |
| 2.7773 |
2.7773 |
4.1460 |
4.1460 |
4.1460 |
4.1460 |
| H7 |
2.3015 |
1.0861 |
3.4022 |
2.2319 |
3.4600 |
2.7773 |
| 4.4620 |
2.6000 |
2.6000 |
4.1754 |
4.1754 |
| H8 |
2.3015 |
3.4022 |
1.0861 |
3.4600 |
2.2319 |
2.7773 |
4.4620 |
| 4.1754 |
4.1754 |
2.6000 |
2.6000 |
| H9 |
3.1539 |
2.1938 |
3.2228 |
1.1020 |
2.2276 |
4.1460 |
2.6000 |
4.1754 |
| 1.7616 |
2.3923 |
2.9709 |
| H10 |
3.1539 |
2.1938 |
3.2228 |
1.1020 |
2.2276 |
4.1460 |
2.6000 |
4.1754 |
1.7616 |
| 2.9709 |
2.3923 |
| H11 |
3.1539 |
3.2228 |
2.1938 |
2.2276 |
1.1020 |
4.1460 |
4.1754 |
2.6000 |
2.3923 |
2.9709 |
| 1.7616 |
| H12 |
3.1539 |
3.2228 |
2.1938 |
2.2276 |
1.1020 |
4.1460 |
4.1754 |
2.6000 |
2.9709 |
2.3923 |
1.7616 |
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Maximum atom distance is 4.4620Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
109.219 |
|
C1 |
C3 |
C5 |
109.219 |
|
C2 |
C1 |
C3 |
112.853 |
|
C2 |
C4 |
C5 |
104.354 |
|
C3 |
C5 |
C4 |
104.354 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
135.407 |
|
C1 |
C3 |
H8 |
135.407 |
|
C2 |
C1 |
H6 |
123.573 |
|
C2 |
C4 |
H9 |
111.247 |
|
C2 |
C4 |
H10 |
111.247 |
|
C3 |
C1 |
H6 |
123.573 |
|
C3 |
C5 |
H11 |
111.247 |
|
C3 |
C5 |
H12 |
111.247 |
|
C4 |
C2 |
H7 |
115.374 |
|
C4 |
C5 |
H11 |
112.001 |
|
C4 |
C5 |
H12 |
112.001 |
|
C5 |
C3 |
H8 |
115.374 |
|
C5 |
C4 |
H9 |
112.001 |
|
C5 |
C4 |
H10 |
112.001 |
|
H9 |
C4 |
H10 |
106.119 |
|
H11 |
C5 |
H12 |
106.119 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.