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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
B1B95/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2923 |
-1.1858 |
0.0000 |
|
0.0000 |
-1.2120 |
0.1499 |
| C2 |
-0.0754 |
-0.3295 |
1.2245 |
|
1.2245 |
-0.3183 |
-0.1139 |
| C3 |
-0.0754 |
-0.3295 |
-1.2245 |
|
-1.2245 |
-0.3183 |
-0.1139 |
| C4 |
-0.0754 |
1.0651 |
0.6656 |
|
0.6656 |
1.0666 |
0.0512 |
| C5 |
-0.0754 |
1.0651 |
-0.6656 |
|
-0.6656 |
1.0666 |
0.0512 |
| H6 |
1.3714 |
-1.3613 |
0.0000 |
|
0.0000 |
-1.5141 |
1.2006 |
| H7 |
-0.1956 |
-2.1624 |
0.0000 |
|
0.0000 |
-2.1241 |
-0.4501 |
| H8 |
-1.0689 |
-0.5834 |
1.6178 |
|
1.6178 |
-0.4528 |
-1.1304 |
| H9 |
-1.0689 |
-0.5834 |
-1.6178 |
|
-1.6178 |
-0.4528 |
-1.1304 |
| H10 |
-0.1175 |
1.9514 |
1.2893 |
|
1.2893 |
1.9516 |
0.1143 |
| H11 |
-0.1175 |
1.9514 |
-1.2893 |
|
-1.2893 |
1.9516 |
0.1143 |
| H12 |
0.6261 |
-0.4626 |
-2.0539 |
|
-2.0539 |
-0.5334 |
0.5669 |
| H13 |
0.6261 |
-0.4626 |
2.0539 |
|
2.0539 |
-0.5334 |
0.5669 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5388 |
1.5388 |
2.3759 |
2.3759 |
1.0933 |
1.0917 |
2.1984 |
2.1984 |
3.4165 |
3.4165 |
2.2030 |
2.2030 |
| C2 |
1.5388 |
| 2.4491 |
1.5025 |
2.3489 |
2.1581 |
2.2076 |
1.0982 |
3.0217 |
2.2822 |
3.3947 |
3.3553 |
1.0944 |
| C3 |
1.5388 |
2.4491 |
| 2.3489 |
1.5025 |
2.1581 |
2.2076 |
3.0217 |
1.0982 |
3.3947 |
2.2822 |
1.0944 |
3.3553 |
| C4 |
2.3759 |
1.5025 |
2.3489 |
|
1.3311 |
2.9024 |
3.2977 |
2.1474 |
2.9864 |
1.0846 |
2.1468 |
3.1971 |
2.1803 |
| C5 |
2.3759 |
2.3489 |
1.5025 |
1.3311 |
| 2.9024 |
3.2977 |
2.9864 |
2.1474 |
2.1468 |
1.0846 |
2.1803 |
3.1971 |
| H6 |
1.0933 |
2.1581 |
2.1581 |
2.9024 |
2.9024 |
| 1.7599 |
3.0294 |
3.0294 |
3.8540 |
3.8540 |
2.3626 |
2.3626 |
| H7 |
1.0917 |
2.2076 |
2.2076 |
3.2977 |
3.2977 |
1.7599 |
| 2.4235 |
2.4235 |
4.3118 |
4.3118 |
2.7899 |
2.7899 |
| H8 |
2.1984 |
1.0982 |
3.0217 |
2.1474 |
2.9864 |
3.0294 |
2.4235 |
| 3.2357 |
2.7273 |
3.9726 |
4.0459 |
1.7543 |
| H9 |
2.1984 |
3.0217 |
1.0982 |
2.9864 |
2.1474 |
3.0294 |
2.4235 |
3.2357 |
| 3.9726 |
2.7273 |
1.7543 |
4.0459 |
| H10 |
3.4165 |
2.2822 |
3.3947 |
1.0846 |
2.1468 |
3.8540 |
4.3118 |
2.7273 |
3.9726 |
| 2.5786 |
4.1902 |
2.6391 |
| H11 |
3.4165 |
3.3947 |
2.2822 |
2.1468 |
1.0846 |
3.8540 |
4.3118 |
3.9726 |
2.7273 |
2.5786 |
| 2.6391 |
4.1902 |
| H12 |
2.2030 |
3.3553 |
1.0944 |
3.1971 |
2.1803 |
2.3626 |
2.7899 |
4.0459 |
1.7543 |
4.1902 |
2.6391 |
| 4.1079 |
| H13 |
2.2030 |
1.0944 |
3.3553 |
2.1803 |
3.1971 |
2.3626 |
2.7899 |
1.7543 |
4.0459 |
2.6391 |
4.1902 |
4.1079 |
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Maximum atom distance is 4.3118Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
102.735 |
|
C1 |
C3 |
C5 |
102.735 |
|
C2 |
C1 |
C3 |
105.458 |
|
C2 |
C4 |
C5 |
111.842 |
|
C3 |
C5 |
C4 |
111.842 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.870 |
|
C1 |
C2 |
H13 |
112.475 |
|
C1 |
C3 |
H9 |
111.870 |
|
C1 |
C3 |
H12 |
112.475 |
|
C2 |
C1 |
H6 |
108.979 |
|
C2 |
C1 |
H7 |
113.017 |
|
C2 |
C4 |
H10 |
122.992 |
|
C3 |
C1 |
H6 |
108.979 |
|
C3 |
C1 |
H7 |
113.017 |
|
C3 |
C5 |
H11 |
122.992 |
|
C4 |
C2 |
H8 |
110.354 |
|
C4 |
C2 |
H13 |
113.254 |
|
C4 |
C5 |
H11 |
125.108 |
|
C5 |
C3 |
H9 |
110.354 |
|
C5 |
C3 |
H12 |
113.254 |
|
C5 |
C4 |
H10 |
125.108 |
|
H6 |
C1 |
H7 |
107.304 |
|
H8 |
C2 |
H13 |
106.279 |
|
H9 |
C3 |
H12 |
106.279 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.