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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
B3LYP/6-31G
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4721 |
0.2308 |
|
-1.4721 |
0.0000 |
0.2308 |
| C2 |
-1.2749 |
0.7360 |
0.2308 |
|
0.7360 |
-1.2749 |
0.2308 |
| C3 |
1.2749 |
0.7360 |
0.2308 |
|
0.7360 |
1.2749 |
0.2308 |
| C4 |
0.0000 |
1.4721 |
-0.2308 |
|
1.4721 |
-0.0000 |
-0.2308 |
| C5 |
-1.2749 |
-0.7360 |
-0.2308 |
|
-0.7360 |
-1.2749 |
-0.2308 |
| C6 |
1.2749 |
-0.7360 |
-0.2308 |
|
-0.7360 |
1.2749 |
-0.2308 |
| H7 |
0.0000 |
-1.5386 |
1.3299 |
|
-1.5386 |
0.0000 |
1.3299 |
| H8 |
-1.3325 |
0.7693 |
1.3299 |
|
0.7693 |
-1.3325 |
1.3299 |
| H9 |
1.3325 |
0.7693 |
1.3299 |
|
0.7693 |
1.3325 |
1.3299 |
| H10 |
0.0000 |
1.5386 |
-1.3299 |
|
1.5386 |
-0.0000 |
-1.3299 |
| H11 |
-1.3325 |
-0.7693 |
-1.3299 |
|
-0.7693 |
-1.3325 |
-1.3299 |
| H12 |
1.3325 |
-0.7693 |
-1.3299 |
|
-0.7693 |
1.3325 |
-1.3299 |
| H13 |
0.0000 |
-2.5034 |
-0.1464 |
|
-2.5034 |
-0.0000 |
-0.1464 |
| H14 |
-2.1680 |
1.2517 |
-0.1464 |
|
1.2517 |
-2.1680 |
-0.1464 |
| H15 |
2.1680 |
1.2517 |
-0.1464 |
|
1.2517 |
2.1680 |
-0.1464 |
| H16 |
0.0000 |
2.5034 |
0.1464 |
|
2.5034 |
0.0000 |
0.1464 |
| H17 |
-2.1680 |
-1.2517 |
0.1464 |
|
-1.2517 |
-2.1680 |
0.1464 |
| H18 |
2.1680 |
-1.2517 |
0.1464 |
|
-1.2517 |
2.1680 |
0.1464 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5497 |
2.5497 |
2.9801 |
1.5428 |
1.5428 |
1.1011 |
2.8297 |
2.8297 |
3.3912 |
2.1692 |
2.1692 |
1.0982 |
3.5017 |
3.5017 |
3.9764 |
2.1808 |
2.1808 |
| C2 |
2.5497 |
| 2.5497 |
1.5428 |
1.5428 |
2.9801 |
2.8297 |
1.1011 |
2.8297 |
2.1692 |
2.1692 |
3.3912 |
3.5017 |
1.0982 |
3.5017 |
2.1808 |
2.1808 |
3.9764 |
| C3 |
2.5497 |
2.5497 |
|
1.5428 |
2.9801 |
1.5428 |
2.8297 |
2.8297 |
1.1011 |
2.1692 |
3.3912 |
2.1692 |
3.5017 |
3.5017 |
1.0982 |
2.1808 |
3.9764 |
2.1808 |
| C4 |
2.9801 |
1.5428 |
1.5428 |
| 2.5497 |
2.5497 |
3.3912 |
2.1692 |
2.1692 |
1.1011 |
2.8297 |
2.8297 |
3.9764 |
2.1808 |
2.1808 |
1.0982 |
3.5017 |
3.5017 |
| C5 |
1.5428 |
1.5428 |
2.9801 |
2.5497 |
| 2.5497 |
2.1692 |
2.1692 |
3.3912 |
2.8297 |
1.1011 |
2.8297 |
2.1808 |
2.1808 |
3.9764 |
3.5017 |
1.0982 |
3.5017 |
| C6 |
1.5428 |
2.9801 |
1.5428 |
2.5497 |
2.5497 |
| 2.1692 |
3.3912 |
2.1692 |
2.8297 |
2.8297 |
1.1011 |
2.1808 |
3.9764 |
2.1808 |
3.5017 |
3.5017 |
1.0982 |
| H7 |
1.1011 |
2.8297 |
2.8297 |
3.3912 |
2.1692 |
2.1692 |
| 2.6650 |
2.6650 |
4.0674 |
3.0727 |
3.0727 |
1.7636 |
3.8296 |
3.8296 |
4.2117 |
2.4866 |
2.4866 |
| H8 |
2.8297 |
1.1011 |
2.8297 |
2.1692 |
2.1692 |
3.3912 |
2.6650 |
| 2.6650 |
3.0727 |
3.0727 |
4.0674 |
3.8296 |
1.7636 |
3.8296 |
2.4866 |
2.4866 |
4.2117 |
| H9 |
2.8297 |
2.8297 |
1.1011 |
2.1692 |
3.3912 |
2.1692 |
2.6650 |
2.6650 |
| 3.0727 |
4.0674 |
3.0727 |
3.8296 |
3.8296 |
1.7636 |
2.4866 |
4.2117 |
2.4866 |
| H10 |
3.3912 |
2.1692 |
2.1692 |
1.1011 |
2.8297 |
2.8297 |
4.0674 |
3.0727 |
3.0727 |
| 2.6650 |
2.6650 |
4.2117 |
2.4866 |
2.4866 |
1.7636 |
3.8296 |
3.8296 |
| H11 |
2.1692 |
2.1692 |
3.3912 |
2.8297 |
1.1011 |
2.8297 |
3.0727 |
3.0727 |
4.0674 |
2.6650 |
| 2.6650 |
2.4866 |
2.4866 |
4.2117 |
3.8296 |
1.7636 |
3.8296 |
| H12 |
2.1692 |
3.3912 |
2.1692 |
2.8297 |
2.8297 |
1.1011 |
3.0727 |
4.0674 |
3.0727 |
2.6650 |
2.6650 |
| 2.4866 |
4.2117 |
2.4866 |
3.8296 |
3.8296 |
1.7636 |
| H13 |
1.0982 |
3.5017 |
3.5017 |
3.9764 |
2.1808 |
2.1808 |
1.7636 |
3.8296 |
3.8296 |
4.2117 |
2.4866 |
2.4866 |
| 4.3361 |
4.3361 |
5.0154 |
2.5205 |
2.5205 |
| H14 |
3.5017 |
1.0982 |
3.5017 |
2.1808 |
2.1808 |
3.9764 |
3.8296 |
1.7636 |
3.8296 |
2.4866 |
2.4866 |
4.2117 |
4.3361 |
| 4.3361 |
2.5205 |
2.5205 |
5.0154 |
| H15 |
3.5017 |
3.5017 |
1.0982 |
2.1808 |
3.9764 |
2.1808 |
3.8296 |
3.8296 |
1.7636 |
2.4866 |
4.2117 |
2.4866 |
4.3361 |
4.3361 |
| 2.5205 |
5.0154 |
2.5205 |
| H16 |
3.9764 |
2.1808 |
2.1808 |
1.0982 |
3.5017 |
3.5017 |
4.2117 |
2.4866 |
2.4866 |
1.7636 |
3.8296 |
3.8296 |
5.0154 |
2.5205 |
2.5205 |
| 4.3361 |
4.3361 |
| H17 |
2.1808 |
2.1808 |
3.9764 |
3.5017 |
1.0982 |
3.5017 |
2.4866 |
2.4866 |
4.2117 |
3.8296 |
1.7636 |
3.8296 |
2.5205 |
2.5205 |
5.0154 |
4.3361 |
| 4.3361 |
| H18 |
2.1808 |
3.9764 |
2.1808 |
3.5017 |
3.5017 |
1.0982 |
2.4866 |
4.2117 |
2.4866 |
3.8296 |
3.8296 |
1.7636 |
2.5205 |
5.0154 |
2.5205 |
4.3361 |
4.3361 |
|
Maximum atom distance is 5.0154Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
111.450 |
|
C1 |
C6 |
C3 |
111.450 |
|
C2 |
C4 |
C3 |
111.450 |
|
C4 |
C2 |
C5 |
111.450 |
|
C4 |
C3 |
C6 |
111.450 |
|
C5 |
C1 |
C6 |
111.450 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.118 |
|
C1 |
C5 |
H17 |
110.198 |
|
C1 |
C6 |
H12 |
109.118 |
|
C1 |
C6 |
H18 |
110.198 |
|
C2 |
C4 |
H10 |
109.118 |
|
C2 |
C4 |
H16 |
110.198 |
|
C2 |
C5 |
H11 |
109.119 |
|
C2 |
C5 |
H17 |
110.198 |
|
C3 |
C4 |
H10 |
109.118 |
|
C3 |
C4 |
H16 |
110.198 |
|
C3 |
C6 |
H12 |
109.119 |
|
C3 |
C6 |
H18 |
110.198 |
|
C4 |
C2 |
H8 |
109.118 |
|
C4 |
C2 |
H14 |
110.198 |
|
C4 |
C3 |
H9 |
109.118 |
|
C4 |
C3 |
H15 |
110.198 |
|
C5 |
C1 |
H7 |
109.118 |
|
C5 |
C1 |
H13 |
110.198 |
|
C5 |
C2 |
H8 |
109.119 |
|
C5 |
C2 |
H14 |
110.198 |
|
C6 |
C1 |
H7 |
109.118 |
|
C6 |
C1 |
H13 |
110.198 |
|
C6 |
C3 |
H9 |
109.119 |
|
C6 |
C3 |
H15 |
110.198 |
|
H7 |
C1 |
H13 |
106.627 |
|
H8 |
C2 |
H14 |
106.626 |
|
H9 |
C3 |
H15 |
106.626 |
|
H10 |
C4 |
H16 |
106.627 |
|
H11 |
C5 |
H17 |
106.626 |
|
H12 |
C6 |
H18 |
106.626 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.