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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
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1453 |
-1.2394 |
0.0000 |
|
-0.1437 |
-1.2311 |
0.1453 |
| C2 |
-0.0376 |
-0.3203 |
1.2489 |
|
1.2033 |
-0.4629 |
-0.0376 |
| C3 |
-0.0376 |
-0.3203 |
-1.2489 |
|
-1.2776 |
-0.1734 |
-0.0376 |
| C4 |
-0.0376 |
1.0879 |
0.6659 |
|
0.7875 |
1.0034 |
-0.0376 |
| C5 |
-0.0376 |
1.0879 |
-0.6659 |
|
-0.5353 |
1.1578 |
-0.0376 |
| H6 |
1.1541 |
-1.6762 |
0.0000 |
|
-0.1943 |
-1.6649 |
1.1541 |
| H7 |
-0.5741 |
-2.0702 |
0.0000 |
|
-0.2400 |
-2.0563 |
-0.5741 |
| H8 |
-0.9881 |
-0.5281 |
1.7702 |
|
1.6970 |
-0.7298 |
-0.9881 |
| H9 |
-0.9881 |
-0.5281 |
-1.7702 |
|
-1.8195 |
-0.3193 |
-0.9881 |
| H10 |
-0.0564 |
1.9765 |
1.3060 |
|
1.5264 |
1.8118 |
-0.0564 |
| H11 |
-0.0564 |
1.9765 |
-1.3060 |
|
-1.0681 |
2.1146 |
-0.0564 |
| H12 |
0.7702 |
-0.4627 |
-1.9853 |
|
-2.0256 |
-0.2294 |
0.7702 |
| H13 |
0.7702 |
-0.4627 |
1.9853 |
|
1.9183 |
-0.6898 |
0.7702 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5614 |
1.5614 |
2.4276 |
2.4276 |
1.0993 |
1.0990 |
2.2190 |
2.2190 |
3.4769 |
3.4769 |
2.2216 |
2.2216 |
| C2 |
1.5614 |
| 2.4977 |
1.5241 |
2.3769 |
2.1951 |
2.2158 |
1.1038 |
3.1719 |
2.2976 |
3.4356 |
3.3366 |
1.1024 |
| C3 |
1.5614 |
2.4977 |
| 2.3769 |
1.5241 |
2.1951 |
2.2158 |
3.1719 |
1.1038 |
3.4356 |
2.2976 |
1.1024 |
3.3366 |
| C4 |
2.4276 |
1.5241 |
2.3769 |
|
1.3318 |
3.0829 |
3.2719 |
2.1759 |
3.0740 |
1.0953 |
2.1630 |
3.1759 |
2.1904 |
| C5 |
2.4276 |
2.3769 |
1.5241 |
1.3318 |
| 3.0829 |
3.2719 |
3.0740 |
2.1759 |
2.1630 |
1.0953 |
2.1904 |
3.1759 |
| H6 |
1.0993 |
2.1951 |
2.1951 |
3.0829 |
3.0829 |
| 1.7726 |
3.0068 |
3.0068 |
4.0637 |
4.0637 |
2.3583 |
2.3583 |
| H7 |
1.0990 |
2.2158 |
2.2158 |
3.2719 |
3.2719 |
1.7726 |
| 2.3839 |
2.3839 |
4.2837 |
4.2837 |
2.8867 |
2.8867 |
| H8 |
2.2190 |
1.1038 |
3.1719 |
2.1759 |
3.0740 |
3.0068 |
2.3839 |
| 3.5404 |
2.7123 |
4.0749 |
4.1473 |
1.7726 |
| H9 |
2.2190 |
3.1719 |
1.1038 |
3.0740 |
2.1759 |
3.0068 |
2.3839 |
3.5404 |
| 4.0749 |
2.7123 |
1.7726 |
4.1473 |
| H10 |
3.4769 |
2.2976 |
3.4356 |
1.0953 |
2.1630 |
4.0637 |
4.2837 |
2.7123 |
4.0749 |
| 2.6121 |
4.1793 |
2.6636 |
| H11 |
3.4769 |
3.4356 |
2.2976 |
2.1630 |
1.0953 |
4.0637 |
4.2837 |
4.0749 |
2.7123 |
2.6121 |
| 2.6636 |
4.1793 |
| H12 |
2.2216 |
3.3366 |
1.1024 |
3.1759 |
2.1904 |
2.3583 |
2.8867 |
4.1473 |
1.7726 |
4.1793 |
2.6636 |
| 3.9707 |
| H13 |
2.2216 |
1.1024 |
3.3366 |
2.1904 |
3.1759 |
2.3583 |
2.8867 |
1.7726 |
4.1473 |
2.6636 |
4.1793 |
3.9707 |
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Maximum atom distance is 4.2837Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
103.767 |
|
C1 |
C3 |
C5 |
103.767 |
|
C2 |
C1 |
C3 |
106.231 |
|
C2 |
C4 |
C5 |
112.488 |
|
C3 |
C5 |
C4 |
112.488 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.582 |
|
C1 |
C2 |
H13 |
111.867 |
|
C1 |
C3 |
H9 |
111.582 |
|
C1 |
C3 |
H12 |
111.867 |
|
C2 |
C1 |
H6 |
109.962 |
|
C2 |
C1 |
H7 |
111.611 |
|
C2 |
C4 |
H10 |
121.738 |
|
C3 |
C1 |
H6 |
109.962 |
|
C3 |
C1 |
H7 |
111.611 |
|
C3 |
C5 |
H11 |
121.738 |
|
C4 |
C2 |
H8 |
110.770 |
|
C4 |
C2 |
H13 |
112.018 |
|
C4 |
C5 |
H11 |
125.763 |
|
C5 |
C3 |
H9 |
110.770 |
|
C5 |
C3 |
H12 |
112.018 |
|
C5 |
C4 |
H10 |
125.763 |
|
H6 |
C1 |
H7 |
107.480 |
|
H8 |
C2 |
H13 |
106.926 |
|
H9 |
C3 |
H12 |
106.926 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.