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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)
1A1g Chair
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4610 |
0.2347 |
|
0.0000 |
-1.4610 |
0.2347 |
| C2 |
-1.2653 |
0.7305 |
0.2347 |
|
-1.2653 |
0.7305 |
0.2347 |
| C3 |
1.2653 |
0.7305 |
0.2347 |
|
1.2653 |
0.7305 |
0.2347 |
| C4 |
0.0000 |
1.4610 |
-0.2347 |
|
0.0000 |
1.4610 |
-0.2347 |
| C5 |
-1.2653 |
-0.7305 |
-0.2347 |
|
-1.2653 |
-0.7305 |
-0.2347 |
| C6 |
1.2653 |
-0.7305 |
-0.2347 |
|
1.2653 |
-0.7305 |
-0.2347 |
| H7 |
0.0000 |
-1.5095 |
1.3415 |
|
0.0000 |
-1.5095 |
1.3415 |
| H8 |
-1.3073 |
0.7548 |
1.3415 |
|
-1.3073 |
0.7548 |
1.3415 |
| H9 |
1.3073 |
0.7548 |
1.3415 |
|
1.3073 |
0.7548 |
1.3415 |
| H10 |
0.0000 |
1.5095 |
-1.3415 |
|
0.0000 |
1.5095 |
-1.3415 |
| H11 |
-1.3073 |
-0.7548 |
-1.3415 |
|
-1.3073 |
-0.7548 |
-1.3415 |
| H12 |
1.3073 |
-0.7548 |
-1.3415 |
|
1.3073 |
-0.7548 |
-1.3415 |
| H13 |
0.0000 |
-2.5040 |
-0.1296 |
|
0.0000 |
-2.5040 |
-0.1296 |
| H14 |
-2.1686 |
1.2520 |
-0.1296 |
|
-2.1686 |
1.2520 |
-0.1296 |
| H15 |
2.1686 |
1.2520 |
-0.1296 |
|
2.1686 |
1.2520 |
-0.1296 |
| H16 |
0.0000 |
2.5040 |
0.1296 |
|
0.0000 |
2.5040 |
0.1296 |
| H17 |
-2.1686 |
-1.2520 |
0.1296 |
|
-2.1686 |
-1.2520 |
0.1296 |
| H18 |
2.1686 |
-1.2520 |
0.1296 |
|
2.1686 |
-1.2520 |
0.1296 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5306 |
2.5306 |
2.9595 |
1.5346 |
1.5346 |
1.1078 |
2.8006 |
2.8006 |
3.3628 |
2.1661 |
2.1661 |
1.1048 |
3.4923 |
3.4923 |
3.9664 |
2.1811 |
2.1811 |
| C2 |
2.5306 |
| 2.5306 |
1.5346 |
1.5346 |
2.9595 |
2.8006 |
1.1078 |
2.8006 |
2.1661 |
2.1661 |
3.3628 |
3.4923 |
1.1048 |
3.4923 |
2.1811 |
2.1811 |
3.9664 |
| C3 |
2.5306 |
2.5306 |
|
1.5346 |
2.9595 |
1.5346 |
2.8006 |
2.8006 |
1.1078 |
2.1661 |
3.3628 |
2.1661 |
3.4923 |
3.4923 |
1.1048 |
2.1811 |
3.9664 |
2.1811 |
| C4 |
2.9595 |
1.5346 |
1.5346 |
| 2.5306 |
2.5306 |
3.3628 |
2.1661 |
2.1661 |
1.1078 |
2.8006 |
2.8006 |
3.9664 |
2.1811 |
2.1811 |
1.1048 |
3.4923 |
3.4923 |
| C5 |
1.5346 |
1.5346 |
2.9595 |
2.5306 |
| 2.5306 |
2.1661 |
2.1661 |
3.3628 |
2.8006 |
1.1078 |
2.8006 |
2.1811 |
2.1811 |
3.9664 |
3.4923 |
1.1048 |
3.4923 |
| C6 |
1.5346 |
2.9595 |
1.5346 |
2.5306 |
2.5306 |
| 2.1661 |
3.3628 |
2.1661 |
2.8006 |
2.8006 |
1.1078 |
2.1811 |
3.9664 |
2.1811 |
3.4923 |
3.4923 |
1.1048 |
| H7 |
1.1078 |
2.8006 |
2.8006 |
3.3628 |
2.1661 |
2.1661 |
| 2.6146 |
2.6146 |
4.0389 |
3.0784 |
3.0784 |
1.7757 |
3.8069 |
3.8069 |
4.1925 |
2.4975 |
2.4975 |
| H8 |
2.8006 |
1.1078 |
2.8006 |
2.1661 |
2.1661 |
3.3628 |
2.6146 |
| 2.6146 |
3.0784 |
3.0784 |
4.0389 |
3.8069 |
1.7757 |
3.8069 |
2.4975 |
2.4975 |
4.1925 |
| H9 |
2.8006 |
2.8006 |
1.1078 |
2.1661 |
3.3628 |
2.1661 |
2.6146 |
2.6146 |
| 3.0784 |
4.0389 |
3.0784 |
3.8069 |
3.8069 |
1.7757 |
2.4975 |
4.1925 |
2.4975 |
| H10 |
3.3628 |
2.1661 |
2.1661 |
1.1078 |
2.8006 |
2.8006 |
4.0389 |
3.0784 |
3.0784 |
| 2.6146 |
2.6146 |
4.1925 |
2.4975 |
2.4975 |
1.7757 |
3.8069 |
3.8069 |
| H11 |
2.1661 |
2.1661 |
3.3628 |
2.8006 |
1.1078 |
2.8006 |
3.0784 |
3.0784 |
4.0389 |
2.6146 |
| 2.6146 |
2.4975 |
2.4975 |
4.1925 |
3.8069 |
1.7757 |
3.8069 |
| H12 |
2.1661 |
3.3628 |
2.1661 |
2.8006 |
2.8006 |
1.1078 |
3.0784 |
4.0389 |
3.0784 |
2.6146 |
2.6146 |
| 2.4975 |
4.1925 |
2.4975 |
3.8069 |
3.8069 |
1.7757 |
| H13 |
1.1048 |
3.4923 |
3.4923 |
3.9664 |
2.1811 |
2.1811 |
1.7757 |
3.8069 |
3.8069 |
4.1925 |
2.4975 |
2.4975 |
| 4.3371 |
4.3371 |
5.0148 |
2.5174 |
2.5174 |
| H14 |
3.4923 |
1.1048 |
3.4923 |
2.1811 |
2.1811 |
3.9664 |
3.8069 |
1.7757 |
3.8069 |
2.4975 |
2.4975 |
4.1925 |
4.3371 |
| 4.3371 |
2.5174 |
2.5174 |
5.0148 |
| H15 |
3.4923 |
3.4923 |
1.1048 |
2.1811 |
3.9664 |
2.1811 |
3.8069 |
3.8069 |
1.7757 |
2.4975 |
4.1925 |
2.4975 |
4.3371 |
4.3371 |
| 2.5174 |
5.0148 |
2.5174 |
| H16 |
3.9664 |
2.1811 |
2.1811 |
1.1048 |
3.4923 |
3.4923 |
4.1925 |
2.4975 |
2.4975 |
1.7757 |
3.8069 |
3.8069 |
5.0148 |
2.5174 |
2.5174 |
| 4.3371 |
4.3371 |
| H17 |
2.1811 |
2.1811 |
3.9664 |
3.4923 |
1.1048 |
3.4923 |
2.4975 |
2.4975 |
4.1925 |
3.8069 |
1.7757 |
3.8069 |
2.5174 |
2.5174 |
5.0148 |
4.3371 |
| 4.3371 |
| H18 |
2.1811 |
3.9664 |
2.1811 |
3.4923 |
3.4923 |
1.1048 |
2.4975 |
4.1925 |
2.4975 |
3.8069 |
3.8069 |
1.7757 |
2.5174 |
5.0148 |
2.5174 |
4.3371 |
4.3371 |
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Maximum atom distance is 5.0148Å
between atoms H14 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
111.080 |
|
C1 |
C6 |
C3 |
111.080 |
|
C2 |
C4 |
C3 |
111.080 |
|
C4 |
C2 |
C5 |
111.080 |
|
C4 |
C3 |
C6 |
111.080 |
|
C5 |
C1 |
C6 |
111.080 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.051 |
|
C1 |
C5 |
H17 |
110.400 |
|
C1 |
C6 |
H12 |
109.051 |
|
C1 |
C6 |
H18 |
110.400 |
|
C2 |
C4 |
H10 |
109.051 |
|
C2 |
C4 |
H16 |
110.400 |
|
C2 |
C5 |
H11 |
109.051 |
|
C2 |
C5 |
H17 |
110.400 |
|
C3 |
C4 |
H10 |
109.051 |
|
C3 |
C4 |
H16 |
110.400 |
|
C3 |
C6 |
H12 |
109.051 |
|
C3 |
C6 |
H18 |
110.400 |
|
C4 |
C2 |
H8 |
109.051 |
|
C4 |
C2 |
H14 |
110.400 |
|
C4 |
C3 |
H9 |
109.051 |
|
C4 |
C3 |
H15 |
110.400 |
|
C5 |
C1 |
H7 |
109.051 |
|
C5 |
C1 |
H13 |
110.400 |
|
C5 |
C2 |
H8 |
109.051 |
|
C5 |
C2 |
H14 |
110.400 |
|
C6 |
C1 |
H7 |
109.051 |
|
C6 |
C1 |
H13 |
110.400 |
|
C6 |
C3 |
H9 |
109.051 |
|
C6 |
C3 |
H15 |
110.400 |
|
H7 |
C1 |
H13 |
106.742 |
|
H8 |
C2 |
H14 |
106.742 |
|
H9 |
C3 |
H15 |
106.742 |
|
H10 |
C4 |
H16 |
106.742 |
|
H11 |
C5 |
H17 |
106.742 |
|
H12 |
C6 |
H18 |
106.742 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.