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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 C5H8 (Cyclopentene)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 INChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2682 |
-1.2145 |
0.0000 |
|
-0.1129 |
-1.2092 |
0.2682 |
| C2 |
-0.0712 |
-0.3176 |
1.2717 |
|
1.2367 |
-0.4345 |
-0.0712 |
| C3 |
-0.0712 |
-0.3176 |
-1.2717 |
|
-1.2957 |
-0.1980 |
-0.0712 |
| C4 |
-0.0712 |
1.1263 |
0.6947 |
|
0.7964 |
1.0569 |
-0.0712 |
| C5 |
-0.0712 |
1.1263 |
-0.6947 |
|
-0.5870 |
1.1861 |
-0.0712 |
| H6 |
1.3522 |
-1.4619 |
0.0000 |
|
-0.1359 |
-1.4556 |
1.3522 |
| H7 |
-0.3074 |
-2.1653 |
0.0000 |
|
-0.2014 |
-2.1559 |
-0.3074 |
| H8 |
-1.0703 |
-0.5725 |
1.6953 |
|
1.6347 |
-0.7277 |
-1.0703 |
| H9 |
-1.0703 |
-0.5725 |
-1.6953 |
|
-1.7412 |
-0.4124 |
-1.0703 |
| H10 |
-0.0995 |
2.0270 |
1.3272 |
|
1.5099 |
1.8948 |
-0.0995 |
| H11 |
-0.0995 |
2.0270 |
-1.3272 |
|
-1.1330 |
2.1417 |
-0.0995 |
| H12 |
0.6806 |
-0.4468 |
-2.0814 |
|
-2.1139 |
-0.2513 |
0.6806 |
| H13 |
0.6806 |
-0.4468 |
2.0814 |
|
2.0308 |
-0.6384 |
0.6806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5927 |
1.5927 |
2.4652 |
2.4652 |
1.1119 |
1.1115 |
2.2534 |
2.2534 |
3.5219 |
3.5219 |
2.2565 |
2.2565 |
| C2 |
1.5927 |
| 2.5434 |
1.5550 |
2.4396 |
2.2255 |
2.2555 |
1.1147 |
3.1411 |
2.3455 |
3.5004 |
3.4388 |
1.1124 |
| C3 |
1.5927 |
2.5434 |
| 2.4396 |
1.5550 |
2.2255 |
2.2555 |
3.1411 |
1.1147 |
3.5004 |
2.3455 |
1.1124 |
3.4388 |
| C4 |
2.4652 |
1.5550 |
2.4396 |
|
1.3894 |
3.0344 |
3.3725 |
2.2103 |
3.0978 |
1.1009 |
2.2136 |
3.2782 |
2.2277 |
| C5 |
2.4652 |
2.4396 |
1.5550 |
1.3894 |
| 3.0344 |
3.3725 |
3.0978 |
2.2103 |
2.2136 |
1.1009 |
2.2277 |
3.2782 |
| H6 |
1.1119 |
2.2255 |
2.2255 |
3.0344 |
3.0344 |
| 1.8026 |
3.0876 |
3.0876 |
4.0052 |
4.0052 |
2.4112 |
2.4112 |
| H7 |
1.1115 |
2.2555 |
2.2555 |
3.3725 |
3.3725 |
1.8026 |
| 2.4481 |
2.4481 |
4.4023 |
4.4023 |
2.8743 |
2.8743 |
| H8 |
2.2534 |
1.1147 |
3.1411 |
2.2103 |
3.0978 |
3.0876 |
2.4481 |
| 3.3906 |
2.7992 |
4.1031 |
4.1647 |
1.7973 |
| H9 |
2.2534 |
3.1411 |
1.1147 |
3.0978 |
2.2103 |
3.0876 |
2.4481 |
3.3906 |
| 4.1031 |
2.7992 |
1.7973 |
4.1647 |
| H10 |
3.5219 |
2.3455 |
3.5004 |
1.1009 |
2.2136 |
4.0052 |
4.4023 |
2.7992 |
4.1031 |
| 2.6544 |
4.2833 |
2.7013 |
| H11 |
3.5219 |
3.5004 |
2.3455 |
2.2136 |
1.1009 |
4.0052 |
4.4023 |
4.1031 |
2.7992 |
2.6544 |
| 2.7013 |
4.2833 |
| H12 |
2.2565 |
3.4388 |
1.1124 |
3.2782 |
2.2277 |
2.4112 |
2.8743 |
4.1647 |
1.7973 |
4.2833 |
2.7013 |
| 4.1628 |
| H13 |
2.2565 |
1.1124 |
3.4388 |
2.2277 |
3.2782 |
2.4112 |
2.8743 |
1.7973 |
4.1647 |
2.7013 |
4.2833 |
4.1628 |
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Maximum atom distance is 4.4023Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
103.098 |
|
C1 |
C3 |
C5 |
103.098 |
|
C2 |
C1 |
C3 |
105.963 |
|
C2 |
C4 |
C5 |
111.781 |
|
C3 |
C5 |
C4 |
111.781 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.447 |
|
C1 |
C2 |
H13 |
111.822 |
|
C1 |
C3 |
H9 |
111.447 |
|
C1 |
C3 |
H12 |
111.822 |
|
C2 |
C1 |
H6 |
109.455 |
|
C2 |
C1 |
H7 |
111.798 |
|
C2 |
C4 |
H10 |
123.128 |
|
C3 |
C1 |
H6 |
109.455 |
|
C3 |
C1 |
H7 |
111.798 |
|
C3 |
C5 |
H11 |
123.128 |
|
C4 |
C2 |
H8 |
110.693 |
|
C4 |
C2 |
H13 |
112.204 |
|
C4 |
C5 |
H11 |
125.065 |
|
C5 |
C3 |
H9 |
110.693 |
|
C5 |
C3 |
H12 |
112.204 |
|
C5 |
C4 |
H10 |
125.065 |
|
H6 |
C1 |
H7 |
108.334 |
|
H8 |
C2 |
H13 |
107.614 |
|
H9 |
C3 |
H12 |
107.614 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.