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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
B1B95/6-31G**
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4547 |
0.2316 |
|
-1.4547 |
0.0000 |
0.2316 |
| C2 |
-1.2598 |
0.7274 |
0.2316 |
|
0.7274 |
-1.2598 |
0.2316 |
| C3 |
1.2598 |
0.7274 |
0.2316 |
|
0.7274 |
1.2598 |
0.2316 |
| C4 |
0.0000 |
1.4547 |
-0.2316 |
|
1.4547 |
0.0000 |
-0.2316 |
| C5 |
-1.2598 |
-0.7274 |
-0.2316 |
|
-0.7274 |
-1.2598 |
-0.2316 |
| C6 |
1.2598 |
-0.7274 |
-0.2316 |
|
-0.7274 |
1.2598 |
-0.2316 |
| H7 |
0.0000 |
-1.5094 |
1.3281 |
|
-1.5094 |
0.0000 |
1.3281 |
| H8 |
-1.3072 |
0.7547 |
1.3281 |
|
0.7547 |
-1.3072 |
1.3281 |
| H9 |
1.3072 |
0.7547 |
1.3281 |
|
0.7547 |
1.3072 |
1.3281 |
| H10 |
0.0000 |
1.5094 |
-1.3281 |
|
1.5094 |
0.0000 |
-1.3281 |
| H11 |
-1.3072 |
-0.7547 |
-1.3281 |
|
-0.7547 |
-1.3072 |
-1.3281 |
| H12 |
1.3072 |
-0.7547 |
-1.3281 |
|
-0.7547 |
1.3072 |
-1.3281 |
| H13 |
0.0000 |
-2.4874 |
-0.1316 |
|
-2.4874 |
0.0000 |
-0.1316 |
| H14 |
-2.1541 |
1.2437 |
-0.1316 |
|
1.2437 |
-2.1541 |
-0.1316 |
| H15 |
2.1541 |
1.2437 |
-0.1316 |
|
1.2437 |
2.1541 |
-0.1316 |
| H16 |
0.0000 |
2.4874 |
0.1316 |
|
2.4874 |
0.0000 |
0.1316 |
| H17 |
-2.1541 |
-1.2437 |
0.1316 |
|
-1.2437 |
-2.1541 |
0.1316 |
| H18 |
2.1541 |
-1.2437 |
0.1316 |
|
-1.2437 |
2.1541 |
0.1316 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5197 |
2.5197 |
2.9461 |
1.5267 |
1.5267 |
1.0979 |
2.7916 |
2.7916 |
3.3495 |
2.1521 |
2.1521 |
1.0946 |
3.4718 |
3.4718 |
3.9434 |
2.1667 |
2.1667 |
| C2 |
2.5197 |
| 2.5197 |
1.5267 |
1.5267 |
2.9461 |
2.7916 |
1.0979 |
2.7916 |
2.1521 |
2.1521 |
3.3495 |
3.4718 |
1.0946 |
3.4718 |
2.1667 |
2.1667 |
3.9434 |
| C3 |
2.5197 |
2.5197 |
|
1.5267 |
2.9461 |
1.5267 |
2.7916 |
2.7916 |
1.0979 |
2.1521 |
3.3495 |
2.1521 |
3.4718 |
3.4718 |
1.0946 |
2.1667 |
3.9434 |
2.1667 |
| C4 |
2.9461 |
1.5267 |
1.5267 |
| 2.5197 |
2.5197 |
3.3495 |
2.1521 |
2.1521 |
1.0979 |
2.7916 |
2.7916 |
3.9434 |
2.1667 |
2.1667 |
1.0946 |
3.4718 |
3.4718 |
| C5 |
1.5267 |
1.5267 |
2.9461 |
2.5197 |
| 2.5197 |
2.1521 |
2.1521 |
3.3495 |
2.7916 |
1.0979 |
2.7916 |
2.1667 |
2.1667 |
3.9434 |
3.4718 |
1.0946 |
3.4718 |
| C6 |
1.5267 |
2.9461 |
1.5267 |
2.5197 |
2.5197 |
| 2.1521 |
3.3495 |
2.1521 |
2.7916 |
2.7916 |
1.0979 |
2.1667 |
3.9434 |
2.1667 |
3.4718 |
3.4718 |
1.0946 |
| H7 |
1.0979 |
2.7916 |
2.7916 |
3.3495 |
2.1521 |
2.1521 |
| 2.6144 |
2.6144 |
4.0210 |
3.0551 |
3.0551 |
1.7570 |
3.7882 |
3.7882 |
4.1720 |
2.4784 |
2.4784 |
| H8 |
2.7916 |
1.0979 |
2.7916 |
2.1521 |
2.1521 |
3.3495 |
2.6144 |
| 2.6144 |
3.0551 |
3.0551 |
4.0210 |
3.7882 |
1.7570 |
3.7882 |
2.4784 |
2.4784 |
4.1720 |
| H9 |
2.7916 |
2.7916 |
1.0979 |
2.1521 |
3.3495 |
2.1521 |
2.6144 |
2.6144 |
| 3.0551 |
4.0210 |
3.0551 |
3.7882 |
3.7882 |
1.7570 |
2.4784 |
4.1720 |
2.4784 |
| H10 |
3.3495 |
2.1521 |
2.1521 |
1.0979 |
2.7916 |
2.7916 |
4.0210 |
3.0551 |
3.0551 |
| 2.6144 |
2.6144 |
4.1720 |
2.4784 |
2.4784 |
1.7570 |
3.7882 |
3.7882 |
| H11 |
2.1521 |
2.1521 |
3.3495 |
2.7916 |
1.0979 |
2.7916 |
3.0551 |
3.0551 |
4.0210 |
2.6144 |
| 2.6144 |
2.4784 |
2.4784 |
4.1720 |
3.7882 |
1.7570 |
3.7882 |
| H12 |
2.1521 |
3.3495 |
2.1521 |
2.7916 |
2.7916 |
1.0979 |
3.0551 |
4.0210 |
3.0551 |
2.6144 |
2.6144 |
| 2.4784 |
4.1720 |
2.4784 |
3.7882 |
3.7882 |
1.7570 |
| H13 |
1.0946 |
3.4718 |
3.4718 |
3.9434 |
2.1667 |
2.1667 |
1.7570 |
3.7882 |
3.7882 |
4.1720 |
2.4784 |
2.4784 |
| 4.3082 |
4.3082 |
4.9817 |
2.5012 |
2.5012 |
| H14 |
3.4718 |
1.0946 |
3.4718 |
2.1667 |
2.1667 |
3.9434 |
3.7882 |
1.7570 |
3.7882 |
2.4784 |
2.4784 |
4.1720 |
4.3082 |
| 4.3082 |
2.5012 |
2.5012 |
4.9817 |
| H15 |
3.4718 |
3.4718 |
1.0946 |
2.1667 |
3.9434 |
2.1667 |
3.7882 |
3.7882 |
1.7570 |
2.4784 |
4.1720 |
2.4784 |
4.3082 |
4.3082 |
| 2.5012 |
4.9817 |
2.5012 |
| H16 |
3.9434 |
2.1667 |
2.1667 |
1.0946 |
3.4718 |
3.4718 |
4.1720 |
2.4784 |
2.4784 |
1.7570 |
3.7882 |
3.7882 |
4.9817 |
2.5012 |
2.5012 |
| 4.3082 |
4.3082 |
| H17 |
2.1667 |
2.1667 |
3.9434 |
3.4718 |
1.0946 |
3.4718 |
2.4784 |
2.4784 |
4.1720 |
3.7882 |
1.7570 |
3.7882 |
2.5012 |
2.5012 |
4.9817 |
4.3082 |
| 4.3082 |
| H18 |
2.1667 |
3.9434 |
2.1667 |
3.4718 |
3.4718 |
1.0946 |
2.4784 |
4.1720 |
2.4784 |
3.7882 |
3.7882 |
1.7570 |
2.5012 |
4.9817 |
2.5012 |
4.3082 |
4.3082 |
|
Maximum atom distance is 4.9817Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
111.220 |
|
C1 |
C6 |
C3 |
111.220 |
|
C2 |
C4 |
C3 |
111.219 |
|
C4 |
C2 |
C5 |
111.220 |
|
C4 |
C3 |
C6 |
111.220 |
|
C5 |
C1 |
C6 |
111.219 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.071 |
|
C1 |
C5 |
H17 |
110.413 |
|
C1 |
C6 |
H12 |
109.071 |
|
C1 |
C6 |
H18 |
110.413 |
|
C2 |
C4 |
H10 |
109.071 |
|
C2 |
C4 |
H16 |
110.413 |
|
C2 |
C5 |
H11 |
109.071 |
|
C2 |
C5 |
H17 |
110.413 |
|
C3 |
C4 |
H10 |
109.071 |
|
C3 |
C4 |
H16 |
110.413 |
|
C3 |
C6 |
H12 |
109.071 |
|
C3 |
C6 |
H18 |
110.413 |
|
C4 |
C2 |
H8 |
109.071 |
|
C4 |
C2 |
H14 |
110.413 |
|
C4 |
C3 |
H9 |
109.071 |
|
C4 |
C3 |
H15 |
110.413 |
|
C5 |
C1 |
H7 |
109.071 |
|
C5 |
C1 |
H13 |
110.413 |
|
C5 |
C2 |
H8 |
109.071 |
|
C5 |
C2 |
H14 |
110.413 |
|
C6 |
C1 |
H7 |
109.071 |
|
C6 |
C1 |
H13 |
110.413 |
|
C6 |
C3 |
H9 |
109.071 |
|
C6 |
C3 |
H15 |
110.413 |
|
H7 |
C1 |
H13 |
106.523 |
|
H8 |
C2 |
H14 |
106.522 |
|
H9 |
C3 |
H15 |
106.522 |
|
H10 |
C4 |
H16 |
106.523 |
|
H11 |
C5 |
H17 |
106.522 |
|
H12 |
C6 |
H18 |
106.522 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.