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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 C5H10 (Cyclopentane)
1A C1
1910171554
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 INChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N
MP2/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3116 |
-1.2312 |
0.2652 |
|
0.5146 |
-1.1614 |
0.2638 |
| C2 |
0.5268 |
1.1955 |
0.1313 |
|
0.3177 |
1.2670 |
0.1333 |
| C3 |
-1.0081 |
0.8554 |
0.0150 |
|
-1.1379 |
0.6732 |
0.0154 |
| C4 |
-1.0914 |
-0.7059 |
-0.1602 |
|
-0.9567 |
-0.8795 |
-0.1620 |
| C5 |
1.2686 |
-0.1222 |
-0.2514 |
|
1.2712 |
0.0938 |
-0.2506 |
| H6 |
0.7701 |
1.4550 |
1.1678 |
|
0.5133 |
1.5623 |
1.1703 |
| H7 |
0.8116 |
2.0358 |
-0.5094 |
|
0.4571 |
2.1442 |
-0.5061 |
| H8 |
-1.4609 |
1.3665 |
-0.8402 |
|
-1.6699 |
1.1019 |
-0.8395 |
| H9 |
-1.5385 |
1.1711 |
0.9189 |
|
-1.7144 |
0.8937 |
0.9193 |
| H10 |
-1.2566 |
-0.9508 |
-1.2159 |
|
-1.0777 |
-1.1472 |
-1.2181 |
| H11 |
-1.9038 |
-1.1446 |
0.4275 |
|
-1.6839 |
-1.4498 |
0.4245 |
| H12 |
0.5343 |
-2.2194 |
-0.1497 |
|
0.9009 |
-2.0974 |
-0.1523 |
| H13 |
0.3740 |
-1.2842 |
1.3593 |
|
0.5844 |
-1.2047 |
1.3579 |
| H14 |
1.3532 |
-0.1995 |
-1.3424 |
|
1.3682 |
0.0334 |
-1.3417 |
| H15 |
2.2711 |
-0.1795 |
0.1846 |
|
2.2687 |
0.2056 |
0.1860 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4399 |
2.4816 |
1.5574 |
1.5533 |
2.8706 |
3.3946 |
3.3335 |
3.1018 |
2.1753 |
2.2231 |
1.0947 |
1.0971 |
2.1758 |
2.2253 |
| C2 |
2.4399 |
|
1.5764 |
2.5137 |
1.5598 |
1.0958 |
1.0944 |
2.2190 |
2.2105 |
3.0987 |
3.3870 |
3.4265 |
2.7713 |
2.1910 |
2.2217 |
| C3 |
2.4816 |
1.5764 |
|
1.5733 |
2.4920 |
2.2024 |
2.2315 |
1.0944 |
1.0946 |
2.1998 |
2.2299 |
3.4439 |
2.8801 |
2.9208 |
3.4428 |
| C4 |
1.5574 |
2.5137 |
1.5733 |
| 2.4328 |
3.1461 |
3.3556 |
2.2122 |
2.2108 |
1.0962 |
1.0945 |
2.2212 |
2.1887 |
2.7623 |
3.4208 |
| C5 |
1.5533 |
1.5598 |
2.4920 |
2.4328 |
| 2.1794 |
2.2209 |
3.1643 |
3.3049 |
2.8273 |
3.4015 |
2.2244 |
2.1783 |
1.0970 |
1.0947 |
| H6 |
2.8706 |
1.0958 |
2.2024 |
3.1461 |
2.1794 |
| 1.7754 |
3.0029 |
2.3393 |
3.9468 |
3.8021 |
3.9106 |
2.7743 |
3.0624 |
2.4272 |
| H7 |
3.3946 |
1.0944 |
2.2315 |
3.3556 |
2.2209 |
1.7754 |
| 2.3920 |
2.8828 |
3.7008 |
4.2856 |
4.2794 |
3.8348 |
2.4462 |
2.7422 |
| H8 |
3.3335 |
2.2190 |
1.0944 |
2.2122 |
3.1643 |
3.0029 |
2.3920 |
| 1.7717 |
2.3564 |
2.8476 |
4.1613 |
3.9027 |
3.2594 |
4.1675 |
| H9 |
3.1018 |
2.2105 |
1.0946 |
2.2108 |
3.3049 |
2.3393 |
2.8828 |
1.7717 |
| 3.0231 |
2.3953 |
4.1151 |
3.1433 |
3.9185 |
4.1081 |
| H10 |
2.1753 |
3.0987 |
2.1998 |
1.0962 |
2.8273 |
3.9468 |
3.7008 |
2.3564 |
3.0231 |
| 1.7768 |
2.4400 |
3.0662 |
2.7188 |
3.8731 |
| H11 |
2.2231 |
3.3870 |
2.2299 |
1.0945 |
3.4015 |
3.8021 |
4.2856 |
2.8476 |
2.3953 |
1.7768 |
| 2.7263 |
2.4650 |
3.8255 |
4.2919 |
| H12 |
1.0947 |
3.4265 |
3.4439 |
2.2212 |
2.2244 |
3.9106 |
4.2794 |
4.1613 |
4.1151 |
2.4400 |
2.7263 |
| 1.7825 |
2.4846 |
2.6998 |
| H13 |
1.0971 |
2.7713 |
2.8801 |
2.1887 |
2.1783 |
2.7743 |
3.8348 |
3.9027 |
3.1433 |
3.0662 |
2.4650 |
1.7825 |
| 3.0716 |
2.4898 |
| H14 |
2.1758 |
2.1910 |
2.9208 |
2.7623 |
1.0970 |
3.0624 |
2.4462 |
3.2594 |
3.9185 |
2.7188 |
3.8255 |
2.4846 |
3.0716 |
| 1.7817 |
| H15 |
2.2253 |
2.2217 |
3.4428 |
3.4208 |
1.0947 |
2.4272 |
2.7422 |
4.1675 |
4.1081 |
3.8731 |
4.2919 |
2.6998 |
2.4898 |
1.7817 |
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Maximum atom distance is 4.2919Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
104.870 |
|
C1 |
C5 |
C2 |
103.212 |
|
C2 |
C3 |
C4 |
105.893 |
|
C3 |
C2 |
C5 |
105.232 |
|
C4 |
C1 |
C5 |
102.905 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
108.877 |
|
C1 |
C4 |
H11 |
112.758 |
|
C1 |
C5 |
H14 |
109.149 |
|
C1 |
C5 |
H15 |
113.223 |
|
C2 |
C3 |
H8 |
111.084 |
|
C2 |
C3 |
H9 |
110.409 |
|
C2 |
C5 |
H14 |
109.890 |
|
C2 |
C5 |
H15 |
112.463 |
|
C3 |
C2 |
H6 |
109.697 |
|
C3 |
C2 |
H7 |
112.076 |
|
C3 |
C4 |
H10 |
109.688 |
|
C3 |
C4 |
H11 |
112.165 |
|
C4 |
C1 |
H12 |
112.595 |
|
C4 |
C1 |
H13 |
109.874 |
|
C4 |
C3 |
H8 |
110.764 |
|
C4 |
C3 |
H9 |
110.643 |
|
C5 |
C1 |
H12 |
113.149 |
|
C5 |
C1 |
H13 |
109.339 |
|
C5 |
C2 |
H6 |
109.056 |
|
C5 |
C2 |
H7 |
112.412 |
|
H6 |
C2 |
H7 |
108.306 |
|
H8 |
C3 |
H9 |
108.069 |
|
H10 |
C4 |
H11 |
108.401 |
|
H12 |
C1 |
H13 |
108.834 |
|
H14 |
C5 |
H15 |
108.768 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.