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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
QCISD/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 |
1.2722 |
|
1.2722 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1491 |
0.5060 |
|
0.5060 |
1.1491 |
0.0000 |
| C3 |
0.0000 |
-1.1491 |
0.5060 |
|
0.5060 |
-1.1491 |
0.0000 |
| C4 |
0.0000 |
0.7734 |
-0.9652 |
|
-0.9652 |
0.7734 |
0.0000 |
| C5 |
0.0000 |
-0.7734 |
-0.9652 |
|
-0.9652 |
-0.7734 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3617 |
|
2.3617 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.2133 |
0.7225 |
|
0.7225 |
2.2133 |
0.0000 |
| H8 |
0.0000 |
-2.2133 |
0.7225 |
|
0.7225 |
-2.2133 |
0.0000 |
| H9 |
0.8796 |
1.1863 |
-1.4822 |
|
-1.4822 |
1.1863 |
0.8796 |
| H10 |
-0.8796 |
1.1863 |
-1.4822 |
|
-1.4822 |
1.1863 |
-0.8796 |
| H11 |
0.8796 |
-1.1863 |
-1.4822 |
|
-1.4822 |
-1.1863 |
0.8796 |
| H12 |
-0.8796 |
-1.1863 |
-1.4822 |
|
-1.4822 |
-1.1863 |
-0.8796 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3811 |
1.3811 |
2.3673 |
2.3673 |
1.0896 |
2.2805 |
2.2805 |
3.1253 |
3.1253 |
3.1253 |
3.1253 |
| C2 |
1.3811 |
| 2.2982 |
1.5183 |
2.4208 |
2.1827 |
1.0860 |
3.3694 |
2.1743 |
2.1743 |
3.1907 |
3.1907 |
| C3 |
1.3811 |
2.2982 |
| 2.4208 |
1.5183 |
2.1827 |
3.3694 |
1.0860 |
3.1907 |
3.1907 |
2.1743 |
2.1743 |
| C4 |
2.3673 |
1.5183 |
2.4208 |
|
1.5469 |
3.4157 |
2.2184 |
3.4306 |
1.1006 |
1.1006 |
2.2094 |
2.2094 |
| C5 |
2.3673 |
2.4208 |
1.5183 |
1.5469 |
| 3.4157 |
3.4306 |
2.2184 |
2.2094 |
2.2094 |
1.1006 |
1.1006 |
| H6 |
1.0896 |
2.1827 |
2.1827 |
3.4157 |
3.4157 |
| 2.7543 |
2.7543 |
4.1179 |
4.1179 |
4.1179 |
4.1179 |
| H7 |
2.2805 |
1.0860 |
3.3694 |
2.2184 |
3.4306 |
2.7543 |
| 4.4266 |
2.5863 |
2.5863 |
4.1462 |
4.1462 |
| H8 |
2.2805 |
3.3694 |
1.0860 |
3.4306 |
2.2184 |
2.7543 |
4.4266 |
| 4.1462 |
4.1462 |
2.5863 |
2.5863 |
| H9 |
3.1253 |
2.1743 |
3.1907 |
1.1006 |
2.2094 |
4.1179 |
2.5863 |
4.1462 |
| 1.7592 |
2.3726 |
2.9536 |
| H10 |
3.1253 |
2.1743 |
3.1907 |
1.1006 |
2.2094 |
4.1179 |
2.5863 |
4.1462 |
1.7592 |
| 2.9536 |
2.3726 |
| H11 |
3.1253 |
3.1907 |
2.1743 |
2.2094 |
1.1006 |
4.1179 |
4.1462 |
2.5863 |
2.3726 |
2.9536 |
| 1.7592 |
| H12 |
3.1253 |
3.1907 |
2.1743 |
2.2094 |
1.1006 |
4.1179 |
4.1462 |
2.5863 |
2.9536 |
2.3726 |
1.7592 |
|
Maximum atom distance is 4.4266Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
109.372 |
|
C1 |
C3 |
C5 |
109.372 |
|
C2 |
C1 |
C3 |
112.608 |
|
C2 |
C4 |
C5 |
104.324 |
|
C3 |
C5 |
C4 |
104.324 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
134.805 |
|
C1 |
C3 |
H8 |
134.805 |
|
C2 |
C1 |
H6 |
123.696 |
|
C2 |
C4 |
H9 |
111.242 |
|
C2 |
C4 |
H10 |
111.242 |
|
C3 |
C1 |
H6 |
123.696 |
|
C3 |
C5 |
H11 |
111.242 |
|
C3 |
C5 |
H12 |
111.242 |
|
C4 |
C2 |
H7 |
115.823 |
|
C4 |
C5 |
H11 |
112.030 |
|
C4 |
C5 |
H12 |
112.030 |
|
C5 |
C3 |
H8 |
115.823 |
|
C5 |
C4 |
H9 |
112.030 |
|
C5 |
C4 |
H10 |
112.030 |
|
H9 |
C4 |
H10 |
106.102 |
|
H11 |
C5 |
H12 |
106.102 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.