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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 (Cyclohexane)
1A twist boat
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
CBS-Q
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3928 |
0.0184 |
0.3809 |
|
0.6959 |
1.2066 |
0.3809 |
| C2 |
0.7444 |
1.3300 |
-0.0002 |
|
0.7976 |
-1.2988 |
-0.0002 |
| C3 |
0.7444 |
-1.1776 |
-0.3807 |
|
-1.3911 |
-0.0749 |
-0.3807 |
| C4 |
1.3928 |
-0.0184 |
0.3809 |
|
-0.6959 |
-1.2066 |
0.3809 |
| C5 |
-0.7444 |
-1.3300 |
-0.0002 |
|
-0.7976 |
1.2988 |
-0.0002 |
| C6 |
-0.7444 |
1.1776 |
-0.3807 |
|
1.3911 |
0.0749 |
-0.3807 |
| H7 |
-1.2810 |
0.1939 |
1.4512 |
|
0.7945 |
1.0234 |
1.4512 |
| H8 |
0.8429 |
2.0243 |
0.8331 |
|
1.3554 |
-1.7237 |
0.8331 |
| H9 |
1.2757 |
-2.1080 |
-0.1887 |
|
-2.4625 |
-0.0846 |
-0.1887 |
| H10 |
1.2810 |
-0.1939 |
1.4512 |
|
-0.7945 |
-1.0234 |
1.4512 |
| H11 |
-0.8429 |
-2.0243 |
0.8331 |
|
-1.3554 |
1.7237 |
0.8331 |
| H12 |
-1.2757 |
2.1080 |
-0.1887 |
|
2.4625 |
0.0846 |
-0.1887 |
| H13 |
-2.4638 |
-0.0152 |
0.1894 |
|
1.1893 |
2.1578 |
0.1894 |
| H14 |
1.2843 |
1.7763 |
-0.8341 |
|
0.9236 |
-1.9879 |
-0.8341 |
| H15 |
0.8359 |
-0.9908 |
-1.4509 |
|
-1.2727 |
-0.2461 |
-1.4509 |
| H16 |
2.4638 |
0.0152 |
0.1894 |
|
-1.1893 |
-2.1578 |
0.1894 |
| H17 |
-1.2843 |
-1.7763 |
-0.8341 |
|
-0.9236 |
1.9879 |
-0.8341 |
| H18 |
-0.8359 |
0.9908 |
-1.4509 |
|
1.2727 |
0.2461 |
-1.4509 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5363 |
2.5647 |
2.7858 |
1.5441 |
1.5310 |
1.0903 |
3.0375 |
3.4594 |
2.8879 |
2.1633 |
2.1689 |
1.0885 |
3.4254 |
3.0564 |
3.8614 |
2.1701 |
2.1474 |
| C2 |
2.5363 |
| 2.5363 |
1.5441 |
3.0483 |
1.5441 |
2.7385 |
1.0891 |
3.4839 |
2.1719 |
3.8033 |
2.1729 |
3.4840 |
1.0891 |
2.7384 |
2.1729 |
3.8027 |
2.1719 |
| C3 |
2.5647 |
2.5363 |
|
1.5310 |
1.5441 |
2.7862 |
3.0560 |
3.4256 |
1.0885 |
2.1474 |
2.1702 |
3.8616 |
3.4595 |
3.0369 |
1.0903 |
2.1689 |
2.1632 |
2.8887 |
| C4 |
2.7858 |
1.5441 |
1.5310 |
| 2.5363 |
2.5647 |
2.8879 |
2.1633 |
2.1689 |
1.0903 |
3.0375 |
3.4594 |
3.8614 |
2.1701 |
2.1474 |
1.0885 |
3.4254 |
3.0564 |
| C5 |
1.5441 |
3.0483 |
1.5441 |
2.5363 |
| 2.5363 |
2.1719 |
3.8033 |
2.1729 |
2.7385 |
1.0891 |
3.4839 |
2.1729 |
3.8027 |
2.1719 |
3.4840 |
1.0891 |
2.7384 |
| C6 |
1.5310 |
1.5441 |
2.7862 |
2.5647 |
2.5363 |
| 2.1474 |
2.1702 |
3.8616 |
3.0560 |
3.4256 |
1.0885 |
2.1689 |
2.1632 |
2.8887 |
3.4595 |
3.0369 |
1.0903 |
| H7 |
1.0903 |
2.7385 |
3.0560 |
2.8879 |
2.1719 |
2.1474 |
| 2.8712 |
3.8112 |
2.5913 |
2.3440 |
2.5205 |
1.7421 |
3.7826 |
3.7825 |
3.9558 |
3.0174 |
3.0423 |
| H8 |
3.0375 |
1.0891 |
3.4256 |
2.1633 |
3.8033 |
2.1702 |
2.8712 |
| 4.2787 |
2.3440 |
4.3856 |
2.3537 |
3.9381 |
1.7424 |
3.7825 |
2.6605 |
4.6637 |
3.0172 |
| H9 |
3.4594 |
3.4839 |
1.0885 |
2.1689 |
2.1729 |
3.8616 |
3.8112 |
4.2787 |
| 2.5205 |
2.3537 |
4.9279 |
4.3020 |
3.9376 |
1.7421 |
2.4622 |
2.6609 |
3.9566 |
| H10 |
2.8879 |
2.1719 |
2.1474 |
1.0903 |
2.7385 |
3.0560 |
2.5913 |
2.3440 |
2.5205 |
| 2.8712 |
3.8112 |
3.9558 |
3.0174 |
3.0423 |
1.7421 |
3.7826 |
3.7825 |
| H11 |
2.1633 |
3.8033 |
2.1702 |
3.0375 |
1.0891 |
3.4256 |
2.3440 |
4.3856 |
2.3537 |
2.8712 |
| 4.2787 |
2.6605 |
4.6637 |
3.0172 |
3.9381 |
1.7424 |
3.7825 |
| H12 |
2.1689 |
2.1729 |
3.8616 |
3.4594 |
3.4839 |
1.0885 |
2.5205 |
2.3537 |
4.9279 |
3.8112 |
4.2787 |
| 2.4622 |
2.6609 |
3.9566 |
4.3020 |
3.9376 |
1.7421 |
| H13 |
1.0885 |
3.4840 |
3.4595 |
3.8614 |
2.1729 |
2.1689 |
1.7421 |
3.9381 |
4.3020 |
3.9558 |
2.6605 |
2.4622 |
| 4.2785 |
3.8119 |
4.9277 |
2.3538 |
2.5204 |
| H14 |
3.4254 |
1.0891 |
3.0369 |
2.1701 |
3.8027 |
2.1632 |
3.7826 |
1.7424 |
3.9376 |
3.0174 |
4.6637 |
2.6609 |
4.2785 |
| 2.8702 |
2.3538 |
4.3840 |
2.3437 |
| H15 |
3.0564 |
2.7384 |
1.0903 |
2.1474 |
2.1719 |
2.8887 |
3.7825 |
3.7825 |
1.7421 |
3.0423 |
3.0172 |
3.9566 |
3.8119 |
2.8702 |
| 2.5204 |
2.3437 |
2.5926 |
| H16 |
3.8614 |
2.1729 |
2.1689 |
1.0885 |
3.4840 |
3.4595 |
3.9558 |
2.6605 |
2.4622 |
1.7421 |
3.9381 |
4.3020 |
4.9277 |
2.3538 |
2.5204 |
| 4.2785 |
3.8119 |
| H17 |
2.1701 |
3.8027 |
2.1632 |
3.4254 |
1.0891 |
3.0369 |
3.0174 |
4.6637 |
2.6609 |
3.7826 |
1.7424 |
3.9376 |
2.3538 |
4.3840 |
2.3437 |
4.2785 |
| 2.8702 |
| H18 |
2.1474 |
2.1719 |
2.8887 |
3.0564 |
2.7384 |
1.0903 |
3.0423 |
3.0172 |
3.9566 |
3.7825 |
3.7825 |
1.7421 |
2.5204 |
2.3437 |
2.5926 |
3.8119 |
2.8702 |
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Maximum atom distance is 4.9279Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
56.151 |
|
C1 |
C6 |
C3 |
65.566 |
|
C2 |
C4 |
C3 |
111.131 |
|
C4 |
C2 |
C5 |
56.151 |
|
C4 |
C3 |
C6 |
65.566 |
|
C5 |
C1 |
C6 |
111.131 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.259 |
|
C1 |
C5 |
H17 |
109.797 |
|
C1 |
C6 |
H12 |
110.646 |
|
C1 |
C6 |
H18 |
108.846 |
|
C2 |
C4 |
H10 |
109.865 |
|
C2 |
C4 |
H16 |
110.047 |
|
C2 |
C5 |
H11 |
126.904 |
|
C2 |
C5 |
H17 |
126.850 |
|
C3 |
C4 |
H10 |
108.848 |
|
C3 |
C4 |
H16 |
110.645 |
|
C3 |
C6 |
H12 |
169.526 |
|
C3 |
C6 |
H18 |
84.264 |
|
C4 |
C2 |
H8 |
109.259 |
|
C4 |
C2 |
H14 |
109.797 |
|
C4 |
C3 |
H9 |
110.646 |
|
C4 |
C3 |
H15 |
108.846 |
|
C5 |
C1 |
H7 |
109.865 |
|
C5 |
C1 |
H13 |
110.047 |
|
C5 |
C2 |
H8 |
126.904 |
|
C5 |
C2 |
H14 |
126.850 |
|
C6 |
C1 |
H7 |
108.848 |
|
C6 |
C1 |
H13 |
110.645 |
|
C6 |
C3 |
H9 |
169.526 |
|
C6 |
C3 |
H15 |
84.264 |
|
H7 |
C1 |
H13 |
106.175 |
|
H8 |
C2 |
H14 |
106.245 |
|
H9 |
C3 |
H15 |
106.175 |
|
H10 |
C4 |
H16 |
106.175 |
|
H11 |
C5 |
H17 |
106.245 |
|
H12 |
C6 |
H18 |
106.175 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.