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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2499 |
-1.2196 |
0.0000 |
|
-0.1112 |
-1.2145 |
0.2499 |
| C2 |
-0.0643 |
-0.3267 |
1.2469 |
|
1.2119 |
-0.4390 |
-0.0643 |
| C3 |
-0.0643 |
-0.3267 |
-1.2469 |
|
-1.2715 |
-0.2116 |
-0.0643 |
| C4 |
-0.0643 |
1.0824 |
0.6729 |
|
0.7688 |
1.0166 |
-0.0643 |
| C5 |
-0.0643 |
1.0824 |
-0.6729 |
|
-0.5714 |
1.1393 |
-0.0643 |
| H6 |
1.3201 |
-1.4823 |
0.0000 |
|
-0.1352 |
-1.4761 |
1.3201 |
| H7 |
-0.3158 |
-2.1637 |
0.0000 |
|
-0.1973 |
-2.1547 |
-0.3158 |
| H8 |
-1.0516 |
-0.5668 |
1.6882 |
|
1.6295 |
-0.7184 |
-1.0516 |
| H9 |
-1.0516 |
-0.5668 |
-1.6882 |
|
-1.7329 |
-0.4105 |
-1.0516 |
| H10 |
-0.1008 |
1.9761 |
1.3015 |
|
1.4763 |
1.8492 |
-0.1008 |
| H11 |
-0.1008 |
1.9761 |
-1.3015 |
|
-1.1159 |
2.0866 |
-0.1008 |
| H12 |
0.6724 |
-0.4622 |
-2.0582 |
|
-2.0917 |
-0.2726 |
0.6724 |
| H13 |
0.6724 |
-0.4622 |
2.0582 |
|
2.0074 |
-0.6480 |
0.6724 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5655 |
1.5655 |
2.4188 |
2.4188 |
1.1020 |
1.1006 |
2.2294 |
2.2294 |
3.4683 |
3.4683 |
2.2334 |
2.2334 |
| C2 |
1.5655 |
| 2.4938 |
1.5215 |
2.3814 |
2.1924 |
2.2344 |
1.1078 |
3.1060 |
2.3037 |
3.4349 |
3.3889 |
1.1042 |
| C3 |
1.5655 |
2.4938 |
| 2.3814 |
1.5215 |
2.1924 |
2.2344 |
3.1060 |
1.1078 |
3.4349 |
2.3037 |
1.1042 |
3.3889 |
| C4 |
2.4188 |
1.5215 |
2.3814 |
|
1.3457 |
2.9912 |
3.3246 |
2.1738 |
3.0446 |
1.0933 |
2.1675 |
3.2229 |
2.2017 |
| C5 |
2.4188 |
2.3814 |
1.5215 |
1.3457 |
| 2.9912 |
3.3246 |
3.0446 |
2.1738 |
2.1675 |
1.0933 |
2.2017 |
3.2229 |
| H6 |
1.1020 |
2.1924 |
2.1924 |
2.9912 |
2.9912 |
| 1.7722 |
3.0518 |
3.0518 |
3.9590 |
3.9590 |
2.3866 |
2.3866 |
| H7 |
1.1006 |
2.2344 |
2.2344 |
3.3246 |
3.3246 |
1.7722 |
| 2.4375 |
2.4375 |
4.3449 |
4.3449 |
2.8474 |
2.8474 |
| H8 |
2.2294 |
1.1078 |
3.1060 |
2.1738 |
3.0446 |
3.0518 |
2.4375 |
| 3.3764 |
2.7422 |
4.0384 |
4.1253 |
1.7664 |
| H9 |
2.2294 |
3.1060 |
1.1078 |
3.0446 |
2.1738 |
3.0518 |
2.4375 |
3.3764 |
| 4.0384 |
2.7422 |
1.7664 |
4.1253 |
| H10 |
3.4683 |
2.3037 |
3.4349 |
1.0933 |
2.1675 |
3.9590 |
4.3449 |
2.7422 |
4.0384 |
| 2.6031 |
4.2226 |
2.6675 |
| H11 |
3.4683 |
3.4349 |
2.3037 |
2.1675 |
1.0933 |
3.9590 |
4.3449 |
4.0384 |
2.7422 |
2.6031 |
| 2.6675 |
4.2226 |
| H12 |
2.2334 |
3.3889 |
1.1042 |
3.2229 |
2.2017 |
2.3866 |
2.8474 |
4.1253 |
1.7664 |
4.2226 |
2.6675 |
| 4.1163 |
| H13 |
2.2334 |
1.1042 |
3.3889 |
2.2017 |
3.2229 |
2.3866 |
2.8474 |
1.7664 |
4.1253 |
2.6675 |
4.2226 |
4.1163 |
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Maximum atom distance is 4.3449Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
103.165 |
|
C1 |
C3 |
C5 |
103.165 |
|
C2 |
C1 |
C3 |
105.591 |
|
C2 |
C4 |
C5 |
112.164 |
|
C3 |
C5 |
C4 |
112.164 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.873 |
|
C1 |
C2 |
H13 |
112.413 |
|
C1 |
C3 |
H9 |
111.873 |
|
C1 |
C3 |
H12 |
112.413 |
|
C2 |
C1 |
H6 |
109.321 |
|
C2 |
C1 |
H7 |
112.713 |
|
C2 |
C4 |
H10 |
122.691 |
|
C3 |
C1 |
H6 |
109.321 |
|
C3 |
C1 |
H7 |
112.713 |
|
C3 |
C5 |
H11 |
122.691 |
|
C4 |
C2 |
H8 |
110.550 |
|
C4 |
C2 |
H13 |
113.007 |
|
C4 |
C5 |
H11 |
125.102 |
|
C5 |
C3 |
H9 |
110.550 |
|
C5 |
C3 |
H12 |
113.007 |
|
C5 |
C4 |
H10 |
125.102 |
|
H6 |
C1 |
H7 |
107.140 |
|
H8 |
C2 |
H13 |
105.981 |
|
H9 |
C3 |
H12 |
105.981 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.