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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 C6H12 (Cyclopentane, methyl-)
1A C1
1910171554
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 INChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N
BLYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.7178 |
-0.0026 |
-1.4694 |
|
0.7125 |
0.0025 |
1.4720 |
| C2 |
0.7688 |
-0.0006 |
-0.3646 |
|
0.7675 |
0.0006 |
0.3674 |
| H3 |
0.1882 |
-2.1468 |
-0.3643 |
|
0.1868 |
2.1468 |
0.3651 |
| H4 |
0.1699 |
-1.3615 |
1.2241 |
|
0.1742 |
1.3615 |
-1.2234 |
| C5 |
-0.0559 |
-1.2082 |
0.1548 |
|
-0.0553 |
1.2082 |
-0.1549 |
| H6 |
0.1861 |
2.1448 |
-0.3742 |
|
0.1848 |
-2.1448 |
0.3748 |
| H7 |
0.1744 |
1.3687 |
1.2185 |
|
0.1788 |
-1.3686 |
-1.2179 |
| C8 |
-0.0555 |
1.2090 |
0.1511 |
|
-0.0549 |
-1.2090 |
-0.1513 |
| H9 |
-1.9442 |
1.1695 |
-0.9727 |
|
-1.9477 |
-1.1695 |
0.9657 |
| H10 |
-2.1794 |
1.1966 |
0.7747 |
|
-2.1766 |
-1.1966 |
-0.7825 |
| C11 |
-1.5443 |
0.7860 |
-0.0226 |
|
-1.5444 |
-0.7860 |
0.0171 |
| H12 |
-2.1850 |
-1.2031 |
0.7616 |
|
-2.1823 |
1.2032 |
-0.7694 |
| H13 |
-1.9343 |
-1.1642 |
-0.9836 |
|
-1.9378 |
1.1641 |
0.9767 |
| C14 |
-1.5435 |
-0.7865 |
-0.0273 |
|
-1.5436 |
0.7865 |
0.0218 |
| H15 |
2.7754 |
0.8874 |
-0.3271 |
|
2.7742 |
-0.8874 |
0.3371 |
| H16 |
2.7753 |
-0.8887 |
-0.3243 |
|
2.7741 |
0.8887 |
0.3343 |
| H17 |
2.3446 |
0.0017 |
1.1538 |
|
2.3487 |
-0.0017 |
-1.1453 |
| C18 |
2.2488 |
-0.0000 |
0.0560 |
|
2.2490 |
0.0000 |
-0.0479 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
H17 |
C18 |
| H1 |
|
1.1060 |
2.4697 |
3.0663 |
2.1657 |
2.4685 |
3.0660 |
2.1661 |
2.9507 |
3.8559 |
2.7986 |
3.8530 |
2.9358 |
2.7942 |
2.5160 |
2.5159 |
3.0867 |
2.1612 |
| C2 |
1.1060 |
| 2.2234 |
2.1760 |
1.5518 |
2.2232 |
2.1759 |
1.5520 |
3.0165 |
3.3799 |
2.4671 |
3.3823 |
3.0073 |
2.4654 |
2.1946 |
2.1946 |
2.1883 |
1.5386 |
| H3 |
2.4697 |
2.2234 |
| 1.7720 |
1.1000 |
4.2917 |
3.8554 |
3.4039 |
3.9894 |
4.2522 |
3.4234 |
2.7911 |
2.4195 |
2.2277 |
3.9877 |
2.8771 |
3.4017 |
3.0053 |
| H4 |
3.0663 |
2.1760 |
1.7720 |
|
1.1036 |
3.8534 |
2.7302 |
2.7946 |
3.9625 |
3.5021 |
3.0174 |
2.4051 |
3.0561 |
2.1982 |
3.7753 |
3.0675 |
2.5677 |
2.7459 |
| C5 |
2.1657 |
1.5518 |
1.1000 |
1.1036 |
| 3.4031 |
2.7973 |
2.4173 |
3.2389 |
3.2676 |
2.4948 |
2.2140 |
2.1969 |
1.5569 |
3.5553 |
2.8891 |
2.8678 |
2.6040 |
| H6 |
2.4685 |
2.2232 |
4.2917 |
3.8534 |
3.4031 |
| 1.7718 |
1.1000 |
2.4182 |
2.7955 |
2.2281 |
4.2569 |
3.9770 |
3.4212 |
2.8788 |
3.9885 |
3.4039 |
3.0066 |
| H7 |
3.0660 |
2.1759 |
3.8554 |
2.7302 |
2.7973 |
1.7718 |
|
1.1035 |
3.0545 |
2.4014 |
2.1986 |
3.5199 |
3.9637 |
3.0245 |
3.0636 |
3.7737 |
2.5656 |
2.7436 |
| C8 |
2.1661 |
1.5520 |
3.4039 |
2.7946 |
2.4173 |
1.1000 |
1.1035 |
| 2.1981 |
2.2136 |
1.5575 |
3.2751 |
3.2326 |
2.4956 |
2.8889 |
3.5552 |
2.8676 |
2.6039 |
| H9 |
2.9507 |
3.0165 |
3.9894 |
3.9625 |
3.2389 |
2.4182 |
3.0545 |
2.1981 |
| 1.7634 |
1.0998 |
2.9488 |
2.3337 |
2.2091 |
4.7719 |
5.1894 |
4.9274 |
4.4729 |
| H10 |
3.8559 |
3.3799 |
4.2522 |
3.5021 |
3.2676 |
2.7955 |
2.4014 |
2.2136 |
1.7634 |
|
1.0989 |
2.3998 |
2.9538 |
2.2316 |
5.0852 |
5.4868 |
4.6944 |
4.6429 |
| C11 |
2.7986 |
2.4671 |
3.4234 |
3.0174 |
2.4948 |
2.2281 |
2.1986 |
1.5575 |
1.0998 |
1.0989 |
| 2.2321 |
2.2088 |
1.5725 |
4.3316 |
4.6427 |
4.1379 |
3.8745 |
| H12 |
3.8530 |
3.3823 |
2.7911 |
2.4051 |
2.2140 |
4.2569 |
3.5199 |
3.2751 |
2.9488 |
2.3998 |
2.2321 |
| 1.7636 |
1.0989 |
5.4920 |
5.0875 |
4.7035 |
4.6480 |
| H13 |
2.9358 |
3.0073 |
2.4195 |
3.0561 |
2.1969 |
3.9770 |
3.9637 |
3.2326 |
2.3337 |
2.9538 |
2.2088 |
1.7636 |
|
1.0999 |
5.1789 |
4.7635 |
4.9230 |
4.4647 |
| C14 |
2.7942 |
2.4654 |
2.2277 |
2.1982 |
1.5569 |
3.4212 |
3.0245 |
2.4956 |
2.2091 |
2.2316 |
1.5725 |
1.0989 |
1.0999 |
| 4.6416 |
4.3302 |
4.1393 |
3.8738 |
| H15 |
2.5160 |
2.1946 |
3.9877 |
3.7753 |
3.5553 |
2.8788 |
3.0636 |
2.8889 |
4.7719 |
5.0852 |
4.3316 |
5.4920 |
5.1789 |
4.6416 |
| 1.7761 |
1.7785 |
1.1007 |
| H16 |
2.5159 |
2.1946 |
2.8771 |
3.0675 |
2.8891 |
3.9885 |
3.7737 |
3.5552 |
5.1894 |
5.4868 |
4.6427 |
5.0875 |
4.7635 |
4.3302 |
1.7761 |
| 1.7785 |
1.1007 |
| H17 |
3.0867 |
2.1883 |
3.4017 |
2.5677 |
2.8678 |
3.4039 |
2.5656 |
2.8676 |
4.9274 |
4.6944 |
4.1379 |
4.7035 |
4.9230 |
4.1393 |
1.7785 |
1.7785 |
|
1.1019 |
| C18 |
2.1612 |
1.5386 |
3.0053 |
2.7459 |
2.6040 |
3.0066 |
2.7436 |
2.6039 |
4.4729 |
4.6429 |
3.8745 |
4.6480 |
4.4647 |
3.8738 |
1.1007 |
1.1007 |
1.1019 |
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Maximum atom distance is 5.4920Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
C14 |
104.941 |
|
C2 |
C8 |
C11 |
105.008 |
|
C5 |
C2 |
C8 |
102.302 |
|
C5 |
C2 |
C18 |
114.833 |
|
C5 |
C14 |
C11 |
105.725 |
|
C8 |
C2 |
C18 |
114.817 |
|
C8 |
C11 |
C14 |
105.750 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
107.968 |
|
H1 |
C2 |
C8 |
107.986 |
|
H1 |
C2 |
C18 |
108.511 |
|
C2 |
C5 |
H3 |
112.840 |
|
C2 |
C5 |
H4 |
108.887 |
|
C2 |
C8 |
H6 |
112.815 |
|
C2 |
C8 |
H7 |
108.875 |
|
C2 |
C18 |
H15 |
111.430 |
|
C2 |
C18 |
H16 |
111.429 |
|
C2 |
C18 |
H17 |
110.856 |
|
H3 |
C5 |
H4 |
107.061 |
|
H3 |
C5 |
C14 |
112.824 |
|
H4 |
C5 |
C14 |
110.265 |
|
C5 |
C14 |
H12 |
111.784 |
|
C5 |
C14 |
H13 |
110.373 |
|
H6 |
C8 |
H7 |
107.044 |
|
H6 |
C8 |
C11 |
112.815 |
|
H7 |
C8 |
C11 |
110.261 |
|
C8 |
C11 |
H9 |
110.441 |
|
C8 |
C11 |
H10 |
111.719 |
|
H9 |
C11 |
H10 |
106.641 |
|
H9 |
C11 |
C14 |
110.258 |
|
H10 |
C11 |
C14 |
112.090 |
|
C11 |
C14 |
H12 |
112.131 |
|
C11 |
C14 |
H13 |
110.231 |
|
H12 |
C14 |
H13 |
106.652 |
|
H15 |
C18 |
H16 |
107.560 |
|
H15 |
C18 |
H17 |
107.689 |
|
H16 |
C18 |
H17 |
107.694 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.