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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 C5H8 (Cyclopentene)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 INChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2580 |
-1.2024 |
0.0000 |
|
0.0000 |
-1.2228 |
0.1312 |
| C2 |
-0.0672 |
-0.3264 |
1.2305 |
|
1.2305 |
-0.3176 |
-0.1009 |
| C3 |
-0.0672 |
-0.3264 |
-1.2305 |
|
-1.2305 |
-0.3176 |
-0.1009 |
| C4 |
-0.0672 |
1.0709 |
0.6579 |
|
0.6579 |
1.0721 |
0.0448 |
| C5 |
-0.0672 |
1.0709 |
-0.6579 |
|
-0.6579 |
1.0721 |
0.0448 |
| H6 |
1.3171 |
-1.4395 |
0.0000 |
|
0.0000 |
-1.5690 |
1.1598 |
| H7 |
-0.2820 |
-2.1424 |
0.0000 |
|
0.0000 |
-2.1013 |
-0.5039 |
| H8 |
-1.0421 |
-0.5647 |
1.6538 |
|
1.6538 |
-0.4530 |
-1.0953 |
| H9 |
-1.0421 |
-0.5647 |
-1.6538 |
|
-1.6538 |
-0.4530 |
-1.0953 |
| H10 |
-0.0999 |
1.9506 |
1.2760 |
|
1.2760 |
1.9504 |
0.1040 |
| H11 |
-0.0999 |
1.9506 |
-1.2760 |
|
-1.2760 |
1.9504 |
0.1040 |
| H12 |
0.6569 |
-0.4551 |
-2.0301 |
|
-2.0301 |
-0.5212 |
0.6058 |
| H13 |
0.6569 |
-0.4551 |
2.0301 |
|
2.0301 |
-0.5212 |
0.6058 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5451 |
1.5451 |
2.3889 |
2.3889 |
1.0853 |
1.0841 |
2.1982 |
2.1982 |
3.4202 |
3.4202 |
2.1998 |
2.1998 |
| C2 |
1.5451 |
| 2.4611 |
1.5101 |
2.3492 |
2.1609 |
2.2042 |
1.0892 |
3.0540 |
2.2777 |
3.3865 |
3.3426 |
1.0864 |
| C3 |
1.5451 |
2.4611 |
| 2.3492 |
1.5101 |
2.1609 |
2.2042 |
3.0540 |
1.0892 |
3.3865 |
2.2777 |
1.0864 |
3.3426 |
| C4 |
2.3889 |
1.5101 |
2.3492 |
|
1.3158 |
2.9414 |
3.2871 |
2.1489 |
2.9950 |
1.0756 |
2.1249 |
3.1747 |
2.1763 |
| C5 |
2.3889 |
2.3492 |
1.5101 |
1.3158 |
| 2.9414 |
3.2871 |
2.9950 |
2.1489 |
2.1249 |
1.0756 |
2.1763 |
3.1747 |
| H6 |
1.0853 |
2.1609 |
2.1609 |
2.9414 |
2.9414 |
| 1.7468 |
3.0110 |
3.0110 |
3.8896 |
3.8896 |
2.3508 |
2.3508 |
| H7 |
1.0841 |
2.2042 |
2.2042 |
3.2871 |
3.2871 |
1.7468 |
| 2.4087 |
2.4087 |
4.2912 |
4.2912 |
2.8018 |
2.8018 |
| H8 |
2.1982 |
1.0892 |
3.0540 |
2.1489 |
2.9950 |
3.0110 |
2.4087 |
| 3.3077 |
2.7125 |
3.9748 |
4.0583 |
1.7436 |
| H9 |
2.1982 |
3.0540 |
1.0892 |
2.9950 |
2.1489 |
3.0110 |
2.4087 |
3.3077 |
| 3.9748 |
2.7125 |
1.7436 |
4.0583 |
| H10 |
3.4202 |
2.2777 |
3.3865 |
1.0756 |
2.1249 |
3.8896 |
4.2912 |
2.7125 |
3.9748 |
| 2.5521 |
4.1583 |
2.6323 |
| H11 |
3.4202 |
3.3865 |
2.2777 |
2.1249 |
1.0756 |
3.8896 |
4.2912 |
3.9748 |
2.7125 |
2.5521 |
| 2.6323 |
4.1583 |
| H12 |
2.1998 |
3.3426 |
1.0864 |
3.1747 |
2.1763 |
2.3508 |
2.8018 |
4.0583 |
1.7436 |
4.1583 |
2.6323 |
| 4.0603 |
| H13 |
2.1998 |
1.0864 |
3.3426 |
2.1763 |
3.1747 |
2.3508 |
2.8018 |
1.7436 |
4.0583 |
2.6323 |
4.1583 |
4.0603 |
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Maximum atom distance is 4.2912Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
102.864 |
|
C1 |
C3 |
C5 |
102.864 |
|
C2 |
C1 |
C3 |
105.575 |
|
C2 |
C4 |
C5 |
112.283 |
|
C3 |
C5 |
C4 |
112.283 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.952 |
|
C1 |
C2 |
H13 |
112.252 |
|
C1 |
C3 |
H9 |
111.952 |
|
C1 |
C3 |
H12 |
112.252 |
|
C2 |
C1 |
H6 |
109.225 |
|
C2 |
C1 |
H7 |
112.753 |
|
C2 |
C4 |
H10 |
122.606 |
|
C3 |
C1 |
H6 |
109.225 |
|
C3 |
C1 |
H7 |
112.753 |
|
C3 |
C5 |
H11 |
122.606 |
|
C4 |
C2 |
H8 |
110.478 |
|
C4 |
C2 |
H13 |
112.877 |
|
C4 |
C5 |
H11 |
125.075 |
|
C5 |
C3 |
H9 |
110.478 |
|
C5 |
C3 |
H12 |
112.877 |
|
C5 |
C4 |
H10 |
125.075 |
|
H6 |
C1 |
H7 |
107.257 |
|
H8 |
C2 |
H13 |
106.532 |
|
H9 |
C3 |
H12 |
106.532 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.