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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
CCD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3205 |
-1.1893 |
0.0000 |
|
-0.1462 |
-1.1802 |
0.3205 |
| C2 |
-0.0826 |
-0.3383 |
1.2329 |
|
1.1819 |
-0.4873 |
-0.0826 |
| C3 |
-0.0826 |
-0.3383 |
-1.2329 |
|
-1.2651 |
-0.1842 |
-0.0826 |
| C4 |
-0.0826 |
1.0761 |
0.6736 |
|
0.8008 |
0.9851 |
-0.0826 |
| C5 |
-0.0826 |
1.0761 |
-0.6736 |
|
-0.5362 |
1.1507 |
-0.0826 |
| H6 |
1.4185 |
-1.3194 |
0.0000 |
|
-0.1622 |
-1.3094 |
1.4185 |
| H7 |
-0.1349 |
-2.1943 |
0.0000 |
|
-0.2697 |
-2.1776 |
-0.1349 |
| H8 |
-1.0949 |
-0.6038 |
1.6000 |
|
1.5137 |
-0.7959 |
-1.0949 |
| H9 |
-1.0949 |
-0.6038 |
-1.6000 |
|
-1.6621 |
-0.4025 |
-1.0949 |
| H10 |
-0.1280 |
1.9723 |
1.3024 |
|
1.5349 |
1.7973 |
-0.1280 |
| H11 |
-0.1280 |
1.9723 |
-1.3024 |
|
-1.0500 |
2.1174 |
-0.1280 |
| H12 |
0.6106 |
-0.4704 |
-2.0832 |
|
-2.1252 |
-0.2107 |
0.6106 |
| H13 |
0.6106 |
-0.4704 |
2.0832 |
|
2.0096 |
-0.7229 |
0.6106 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5513 |
1.5513 |
2.3975 |
2.3975 |
1.1057 |
1.1034 |
2.2150 |
2.2150 |
3.4486 |
3.4486 |
2.2228 |
2.2228 |
| C2 |
1.5513 |
| 2.4657 |
1.5210 |
2.3738 |
2.1762 |
2.2287 |
1.1091 |
3.0200 |
2.3121 |
3.4305 |
3.3903 |
1.1050 |
| C3 |
1.5513 |
2.4657 |
| 2.3738 |
1.5210 |
2.1762 |
2.2287 |
3.0200 |
1.1091 |
3.4305 |
2.3121 |
1.1050 |
3.3903 |
| C4 |
2.3975 |
1.5210 |
2.3738 |
|
1.3472 |
2.9061 |
3.3394 |
2.1691 |
3.0027 |
1.0957 |
2.1702 |
3.2360 |
2.2043 |
| C5 |
2.3975 |
2.3738 |
1.5210 |
1.3472 |
| 2.9061 |
3.3394 |
3.0027 |
2.1691 |
2.1702 |
1.0957 |
2.2043 |
3.2360 |
| H6 |
1.1057 |
2.1762 |
2.1762 |
2.9061 |
2.9061 |
| 1.7829 |
3.0642 |
3.0642 |
3.8631 |
3.8631 |
2.3902 |
2.3902 |
| H7 |
1.1034 |
2.2287 |
2.2287 |
3.3394 |
3.3394 |
1.7829 |
| 2.4518 |
2.4518 |
4.3654 |
4.3654 |
2.8049 |
2.8049 |
| H8 |
2.2150 |
1.1091 |
3.0200 |
2.1691 |
3.0027 |
3.0642 |
2.4518 |
| 3.2001 |
2.7676 |
3.9994 |
4.0611 |
1.7776 |
| H9 |
2.2150 |
3.0200 |
1.1091 |
3.0027 |
2.1691 |
3.0642 |
2.4518 |
3.2001 |
| 3.9994 |
2.7676 |
1.7776 |
4.0611 |
| H10 |
3.4486 |
2.3121 |
3.4305 |
1.0957 |
2.1702 |
3.8631 |
4.3654 |
2.7676 |
3.9994 |
| 2.6047 |
4.2396 |
2.6687 |
| H11 |
3.4486 |
3.4305 |
2.3121 |
2.1702 |
1.0957 |
3.8631 |
4.3654 |
3.9994 |
2.7676 |
2.6047 |
| 2.6687 |
4.2396 |
| H12 |
2.2228 |
3.3903 |
1.1050 |
3.2360 |
2.2043 |
2.3902 |
2.8049 |
4.0611 |
1.7776 |
4.2396 |
2.6687 |
| 4.1664 |
| H13 |
2.2228 |
1.1050 |
3.3903 |
2.2043 |
3.2360 |
2.3902 |
2.8049 |
1.7776 |
4.0611 |
2.6687 |
4.2396 |
4.1664 |
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Maximum atom distance is 4.3654Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
102.584 |
|
C1 |
C3 |
C5 |
102.584 |
|
C2 |
C1 |
C3 |
105.259 |
|
C2 |
C4 |
C5 |
111.575 |
|
C3 |
C5 |
C4 |
111.575 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.652 |
|
C1 |
C2 |
H13 |
112.519 |
|
C1 |
C3 |
H9 |
111.652 |
|
C1 |
C3 |
H12 |
112.519 |
|
C2 |
C1 |
H6 |
108.820 |
|
C2 |
C1 |
H7 |
113.102 |
|
C2 |
C4 |
H10 |
123.341 |
|
C3 |
C1 |
H6 |
108.820 |
|
C3 |
C1 |
H7 |
113.102 |
|
C3 |
C5 |
H11 |
123.341 |
|
C4 |
C2 |
H8 |
110.141 |
|
C4 |
C2 |
H13 |
113.209 |
|
C4 |
C5 |
H11 |
125.017 |
|
C5 |
C3 |
H9 |
110.141 |
|
C5 |
C3 |
H12 |
113.209 |
|
C5 |
C4 |
H10 |
125.017 |
|
H6 |
C1 |
H7 |
107.619 |
|
H8 |
C2 |
H13 |
106.813 |
|
H9 |
C3 |
H12 |
106.813 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.