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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HSEh1PBE/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 |
1.2662 |
|
1.2662 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1450 |
0.5027 |
|
0.5027 |
0.0000 |
1.1450 |
| C3 |
0.0000 |
-1.1450 |
0.5027 |
|
0.5027 |
0.0000 |
-1.1450 |
| C4 |
0.0000 |
0.7705 |
-0.9594 |
|
-0.9594 |
0.0000 |
0.7705 |
| C5 |
0.0000 |
-0.7705 |
-0.9594 |
|
-0.9594 |
0.0000 |
-0.7705 |
| H6 |
0.0000 |
0.0000 |
2.3538 |
|
2.3538 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.2062 |
0.7219 |
|
0.7219 |
0.0000 |
2.2062 |
| H8 |
0.0000 |
-2.2062 |
0.7219 |
|
0.7219 |
0.0000 |
-2.2062 |
| H9 |
0.8761 |
1.1851 |
-1.4784 |
|
-1.4784 |
0.8761 |
1.1851 |
| H10 |
-0.8761 |
1.1851 |
-1.4784 |
|
-1.4784 |
-0.8761 |
1.1851 |
| H11 |
0.8761 |
-1.1851 |
-1.4784 |
|
-1.4784 |
0.8761 |
-1.1851 |
| H12 |
-0.8761 |
-1.1851 |
-1.4784 |
|
-1.4784 |
-0.8761 |
-1.1851 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3762 |
1.3762 |
2.3552 |
2.3552 |
1.0877 |
2.2723 |
2.2723 |
3.1153 |
3.1153 |
3.1153 |
3.1153 |
| C2 |
1.3762 |
| 2.2899 |
1.5093 |
2.4097 |
2.1766 |
1.0836 |
3.3583 |
2.1665 |
2.1665 |
3.1814 |
3.1814 |
| C3 |
1.3762 |
2.2899 |
| 2.4097 |
1.5093 |
2.1766 |
3.3583 |
1.0836 |
3.1814 |
3.1814 |
2.1665 |
2.1665 |
| C4 |
2.3552 |
1.5093 |
2.4097 |
|
1.5410 |
3.4017 |
2.2108 |
3.4187 |
1.0994 |
1.0994 |
2.2048 |
2.2048 |
| C5 |
2.3552 |
2.4097 |
1.5093 |
1.5410 |
| 3.4017 |
3.4187 |
2.2108 |
2.2048 |
2.2048 |
1.0994 |
1.0994 |
| H6 |
1.0877 |
2.1766 |
2.1766 |
3.4017 |
3.4017 |
| 2.7442 |
2.7442 |
4.1059 |
4.1059 |
4.1059 |
4.1059 |
| H7 |
2.2723 |
1.0836 |
3.3583 |
2.2108 |
3.4187 |
2.7442 |
| 4.4123 |
2.5790 |
2.5790 |
4.1364 |
4.1364 |
| H8 |
2.2723 |
3.3583 |
1.0836 |
3.4187 |
2.2108 |
2.7442 |
4.4123 |
| 4.1364 |
4.1364 |
2.5790 |
2.5790 |
| H9 |
3.1153 |
2.1665 |
3.1814 |
1.0994 |
2.2048 |
4.1059 |
2.5790 |
4.1364 |
| 1.7521 |
2.3702 |
2.9475 |
| H10 |
3.1153 |
2.1665 |
3.1814 |
1.0994 |
2.2048 |
4.1059 |
2.5790 |
4.1364 |
1.7521 |
| 2.9475 |
2.3702 |
| H11 |
3.1153 |
3.1814 |
2.1665 |
2.2048 |
1.0994 |
4.1059 |
4.1364 |
2.5790 |
2.3702 |
2.9475 |
| 1.7521 |
| H12 |
3.1153 |
3.1814 |
2.1665 |
2.2048 |
1.0994 |
4.1059 |
4.1364 |
2.5790 |
2.9475 |
2.3702 |
1.7521 |
|
Maximum atom distance is 4.4123Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
109.332 |
|
C1 |
C3 |
C5 |
109.332 |
|
C2 |
C1 |
C3 |
112.606 |
|
C2 |
C4 |
C5 |
104.365 |
|
C3 |
C5 |
C4 |
104.365 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
134.633 |
|
C1 |
C3 |
H8 |
134.633 |
|
C2 |
C1 |
H6 |
123.697 |
|
C2 |
C4 |
H9 |
111.332 |
|
C2 |
C4 |
H10 |
111.332 |
|
C3 |
C1 |
H6 |
123.697 |
|
C3 |
C5 |
H11 |
111.332 |
|
C3 |
C5 |
H12 |
111.332 |
|
C4 |
C2 |
H7 |
116.035 |
|
C4 |
C5 |
H11 |
112.154 |
|
C4 |
C5 |
H12 |
112.154 |
|
C5 |
C3 |
H8 |
116.035 |
|
C5 |
C4 |
H9 |
112.154 |
|
C5 |
C4 |
H10 |
112.154 |
|
H9 |
C4 |
H10 |
105.657 |
|
H11 |
C5 |
H12 |
105.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.