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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9855 |
-0.7841 |
0.2538 |
|
-1.0780 |
0.6515 |
-0.2530 |
| C2 |
-0.3047 |
1.2558 |
0.1259 |
|
0.4635 |
-1.2061 |
-0.1277 |
| C3 |
-1.3056 |
0.0685 |
0.0145 |
|
1.3036 |
0.0997 |
-0.0141 |
| C4 |
-0.4372 |
-1.2094 |
-0.1536 |
|
0.2783 |
1.2553 |
0.1557 |
| C5 |
1.0726 |
0.6672 |
-0.2406 |
|
-0.9781 |
-0.7998 |
0.2392 |
| H6 |
-0.2813 |
1.6309 |
1.1550 |
|
0.4886 |
-1.5794 |
-1.1575 |
| H7 |
-0.5824 |
2.1009 |
-0.5102 |
|
0.8473 |
-2.0095 |
0.5071 |
| H8 |
-1.9870 |
0.1936 |
-0.8320 |
|
1.9952 |
0.0618 |
0.8324 |
| H9 |
-1.9318 |
0.0062 |
0.9093 |
|
1.9168 |
0.2434 |
-0.9086 |
| H10 |
-0.4353 |
-1.5255 |
-1.2031 |
|
0.2356 |
1.5668 |
1.2057 |
| H11 |
-0.8127 |
-2.0543 |
0.4306 |
|
0.5422 |
2.1423 |
-0.4270 |
| H12 |
1.7619 |
-1.4331 |
-0.1622 |
|
-1.9314 |
1.1947 |
0.1638 |
| H13 |
1.0897 |
-0.8095 |
1.3462 |
|
-1.1844 |
0.6651 |
-1.3453 |
| H14 |
1.2104 |
0.6761 |
-1.3293 |
|
-1.1137 |
-0.8280 |
1.3278 |
| H15 |
1.9051 |
1.2269 |
0.1959 |
|
-1.7317 |
-1.4611 |
-0.1985 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 2.4171 |
2.4564 |
1.5399 |
1.5357 |
2.8721 |
3.3713 |
3.3122 |
3.0928 |
2.1659 |
2.2086 |
1.0941 |
1.0976 |
2.1654 |
2.2120 |
| C2 |
2.4171 |
|
1.5569 |
2.4846 |
1.5420 |
1.0956 |
1.0935 |
2.2081 |
2.1961 |
3.0853 |
3.3627 |
3.4035 |
2.7748 |
2.1792 |
2.2110 |
| C3 |
2.4564 |
1.5569 |
|
1.5542 |
2.4656 |
2.1888 |
2.2200 |
1.0938 |
1.0940 |
2.1865 |
2.2187 |
3.4199 |
2.8779 |
2.9163 |
3.4181 |
| C4 |
1.5399 |
2.4846 |
1.5542 |
| 2.4101 |
3.1311 |
3.3326 |
2.1978 |
2.2003 |
1.0961 |
1.0936 |
2.2105 |
2.1773 |
2.7662 |
3.3977 |
| C5 |
1.5357 |
1.5420 |
2.4656 |
2.4101 |
| 2.1701 |
2.2062 |
3.1519 |
3.2842 |
2.8298 |
3.3780 |
2.2119 |
2.1677 |
1.0974 |
1.0940 |
| H6 |
2.8721 |
1.0956 |
2.1888 |
3.1311 |
2.1701 |
| 1.7563 |
2.9871 |
2.3290 |
3.9429 |
3.7931 |
3.9112 |
2.8057 |
3.0510 |
2.4214 |
| H7 |
3.3713 |
1.0935 |
2.2200 |
3.3326 |
2.2062 |
1.7563 |
| 2.3904 |
2.8677 |
3.6949 |
4.2666 |
4.2551 |
3.8357 |
2.4321 |
2.7295 |
| H8 |
3.3122 |
2.2081 |
1.0938 |
2.1978 |
3.1519 |
2.9871 |
2.3904 |
| 1.7522 |
2.3453 |
2.8330 |
4.1411 |
3.9008 |
3.2715 |
4.1560 |
| H9 |
3.0928 |
2.1961 |
1.0940 |
2.2003 |
3.2842 |
2.3290 |
2.8677 |
1.7522 |
| 3.0079 |
2.3932 |
4.1065 |
3.1600 |
3.9158 |
4.0891 |
| H10 |
2.1659 |
3.0853 |
2.1865 |
1.0961 |
2.8298 |
3.9429 |
3.6949 |
2.3453 |
3.0079 |
| 1.7581 |
2.4331 |
3.0557 |
2.7515 |
3.8743 |
| H11 |
2.2086 |
3.3627 |
2.2187 |
1.0936 |
3.3780 |
3.7931 |
4.2666 |
2.8330 |
2.3932 |
1.7581 |
| 2.7140 |
2.4509 |
3.8268 |
4.2670 |
| H12 |
1.0941 |
3.4035 |
3.4199 |
2.2105 |
2.2119 |
3.9112 |
4.2551 |
4.1411 |
4.1065 |
2.4331 |
2.7140 |
| 1.7652 |
2.4728 |
2.6878 |
| H13 |
1.0976 |
2.7748 |
2.8779 |
2.1773 |
2.1677 |
2.8057 |
3.8357 |
3.9008 |
3.1600 |
3.0557 |
2.4509 |
1.7652 |
| 3.0627 |
2.4770 |
| H14 |
2.1654 |
2.1792 |
2.9163 |
2.7662 |
1.0974 |
3.0510 |
2.4321 |
3.2715 |
3.9158 |
2.7515 |
3.8268 |
2.4728 |
3.0627 |
| 1.7642 |
| H15 |
2.2120 |
2.2110 |
3.4181 |
3.3977 |
1.0940 |
2.4214 |
2.7295 |
4.1560 |
4.0891 |
3.8743 |
4.2670 |
2.6878 |
2.4770 |
1.7642 |
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Maximum atom distance is 4.2670Å
between atoms H11 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
105.112 |
|
C1 |
C5 |
C2 |
103.520 |
|
C2 |
C3 |
C4 |
106.010 |
|
C3 |
C2 |
C5 |
105.440 |
|
C4 |
C1 |
C5 |
103.189 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
109.329 |
|
C1 |
C4 |
H11 |
112.905 |
|
C1 |
C5 |
H14 |
109.505 |
|
C1 |
C5 |
H15 |
113.477 |
|
C2 |
C3 |
H8 |
111.598 |
|
C2 |
C3 |
H9 |
110.684 |
|
C2 |
C5 |
H14 |
110.180 |
|
C2 |
C5 |
H15 |
112.915 |
|
C3 |
C2 |
H6 |
110.005 |
|
C3 |
C2 |
H7 |
112.601 |
|
C3 |
C4 |
H10 |
109.986 |
|
C3 |
C4 |
H11 |
112.677 |
|
C4 |
C1 |
H12 |
113.023 |
|
C4 |
C1 |
H13 |
110.168 |
|
C4 |
C3 |
H8 |
111.009 |
|
C4 |
C3 |
H9 |
111.173 |
|
C5 |
C1 |
H12 |
113.449 |
|
C5 |
C1 |
H13 |
109.692 |
|
C5 |
C2 |
H6 |
109.547 |
|
C5 |
C2 |
H7 |
112.546 |
|
H6 |
C2 |
H7 |
106.713 |
|
H8 |
C3 |
H9 |
106.447 |
|
H10 |
C4 |
H11 |
106.828 |
|
H12 |
C1 |
H13 |
107.296 |
|
H14 |
C5 |
H15 |
107.223 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.