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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 (Cyclohexane)
1A1g Chair
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
MP2/3-21G
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4732 |
0.2425 |
|
0.0000 |
-1.4732 |
0.2425 |
| C2 |
-1.2759 |
0.7366 |
0.2425 |
|
-1.2759 |
0.7366 |
0.2425 |
| C3 |
1.2759 |
0.7366 |
0.2425 |
|
1.2759 |
0.7366 |
0.2425 |
| C4 |
0.0000 |
1.4732 |
-0.2425 |
|
0.0000 |
1.4732 |
-0.2425 |
| C5 |
-1.2759 |
-0.7366 |
-0.2425 |
|
-1.2759 |
-0.7366 |
-0.2425 |
| C6 |
1.2759 |
-0.7366 |
-0.2425 |
|
1.2759 |
-0.7366 |
-0.2425 |
| H7 |
0.0000 |
-1.5021 |
1.3412 |
|
0.0000 |
-1.5021 |
1.3412 |
| H8 |
-1.3009 |
0.7510 |
1.3412 |
|
-1.3009 |
0.7510 |
1.3412 |
| H9 |
1.3009 |
0.7510 |
1.3412 |
|
1.3009 |
0.7510 |
1.3412 |
| H10 |
0.0000 |
1.5021 |
-1.3412 |
|
0.0000 |
1.5021 |
-1.3412 |
| H11 |
-1.3009 |
-0.7510 |
-1.3412 |
|
-1.3009 |
-0.7510 |
-1.3412 |
| H12 |
1.3009 |
-0.7510 |
-1.3412 |
|
1.3009 |
-0.7510 |
-1.3412 |
| H13 |
0.0000 |
-2.5092 |
-0.1202 |
|
0.0000 |
-2.5092 |
-0.1202 |
| H14 |
-2.1730 |
1.2546 |
-0.1202 |
|
-2.1730 |
1.2546 |
-0.1202 |
| H15 |
2.1730 |
1.2546 |
-0.1202 |
|
2.1730 |
1.2546 |
-0.1202 |
| H16 |
0.0000 |
2.5092 |
0.1202 |
|
0.0000 |
2.5092 |
0.1202 |
| H17 |
-2.1730 |
-1.2546 |
0.1202 |
|
-2.1730 |
-1.2546 |
0.1202 |
| H18 |
2.1730 |
-1.2546 |
0.1202 |
|
2.1730 |
-1.2546 |
0.1202 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5517 |
2.5517 |
2.9861 |
1.5510 |
1.5510 |
1.0990 |
2.8012 |
2.8012 |
3.3706 |
2.1730 |
2.1730 |
1.0977 |
3.5064 |
3.5064 |
3.9843 |
2.1874 |
2.1874 |
| C2 |
2.5517 |
| 2.5517 |
1.5510 |
1.5510 |
2.9861 |
2.8012 |
1.0990 |
2.8012 |
2.1730 |
2.1730 |
3.3706 |
3.5064 |
1.0977 |
3.5064 |
2.1874 |
2.1874 |
3.9843 |
| C3 |
2.5517 |
2.5517 |
|
1.5510 |
2.9861 |
1.5510 |
2.8012 |
2.8012 |
1.0990 |
2.1730 |
3.3706 |
2.1730 |
3.5064 |
3.5064 |
1.0977 |
2.1874 |
3.9843 |
2.1874 |
| C4 |
2.9861 |
1.5510 |
1.5510 |
| 2.5517 |
2.5517 |
3.3706 |
2.1730 |
2.1730 |
1.0990 |
2.8012 |
2.8012 |
3.9843 |
2.1874 |
2.1874 |
1.0977 |
3.5064 |
3.5064 |
| C5 |
1.5510 |
1.5510 |
2.9861 |
2.5517 |
| 2.5517 |
2.1730 |
2.1730 |
3.3706 |
2.8012 |
1.0990 |
2.8012 |
2.1874 |
2.1874 |
3.9843 |
3.5064 |
1.0977 |
3.5064 |
| C6 |
1.5510 |
2.9861 |
1.5510 |
2.5517 |
2.5517 |
| 2.1730 |
3.3706 |
2.1730 |
2.8012 |
2.8012 |
1.0990 |
2.1874 |
3.9843 |
2.1874 |
3.5064 |
3.5064 |
1.0977 |
| H7 |
1.0990 |
2.8012 |
2.8012 |
3.3706 |
2.1730 |
2.1730 |
| 2.6017 |
2.6017 |
4.0274 |
3.0743 |
3.0743 |
1.7748 |
3.8023 |
3.8023 |
4.1930 |
2.5048 |
2.5048 |
| H8 |
2.8012 |
1.0990 |
2.8012 |
2.1730 |
2.1730 |
3.3706 |
2.6017 |
| 2.6017 |
3.0743 |
3.0743 |
4.0274 |
3.8023 |
1.7748 |
3.8023 |
2.5048 |
2.5048 |
4.1930 |
| H9 |
2.8012 |
2.8012 |
1.0990 |
2.1730 |
3.3706 |
2.1730 |
2.6017 |
2.6017 |
| 3.0743 |
4.0274 |
3.0743 |
3.8023 |
3.8023 |
1.7748 |
2.5048 |
4.1930 |
2.5048 |
| H10 |
3.3706 |
2.1730 |
2.1730 |
1.0990 |
2.8012 |
2.8012 |
4.0274 |
3.0743 |
3.0743 |
| 2.6017 |
2.6017 |
4.1930 |
2.5048 |
2.5048 |
1.7748 |
3.8023 |
3.8023 |
| H11 |
2.1730 |
2.1730 |
3.3706 |
2.8012 |
1.0990 |
2.8012 |
3.0743 |
3.0743 |
4.0274 |
2.6017 |
| 2.6017 |
2.5048 |
2.5048 |
4.1930 |
3.8023 |
1.7748 |
3.8023 |
| H12 |
2.1730 |
3.3706 |
2.1730 |
2.8012 |
2.8012 |
1.0990 |
3.0743 |
4.0274 |
3.0743 |
2.6017 |
2.6017 |
| 2.5048 |
4.1930 |
2.5048 |
3.8023 |
3.8023 |
1.7748 |
| H13 |
1.0977 |
3.5064 |
3.5064 |
3.9843 |
2.1874 |
2.1874 |
1.7748 |
3.8023 |
3.8023 |
4.1930 |
2.5048 |
2.5048 |
| 4.3461 |
4.3461 |
5.0242 |
2.5207 |
2.5207 |
| H14 |
3.5064 |
1.0977 |
3.5064 |
2.1874 |
2.1874 |
3.9843 |
3.8023 |
1.7748 |
3.8023 |
2.5048 |
2.5048 |
4.1930 |
4.3461 |
| 4.3461 |
2.5207 |
2.5207 |
5.0242 |
| H15 |
3.5064 |
3.5064 |
1.0977 |
2.1874 |
3.9843 |
2.1874 |
3.8023 |
3.8023 |
1.7748 |
2.5048 |
4.1930 |
2.5048 |
4.3461 |
4.3461 |
| 2.5207 |
5.0242 |
2.5207 |
| H16 |
3.9843 |
2.1874 |
2.1874 |
1.0977 |
3.5064 |
3.5064 |
4.1930 |
2.5048 |
2.5048 |
1.7748 |
3.8023 |
3.8023 |
5.0242 |
2.5207 |
2.5207 |
| 4.3461 |
4.3461 |
| H17 |
2.1874 |
2.1874 |
3.9843 |
3.5064 |
1.0977 |
3.5064 |
2.5048 |
2.5048 |
4.1930 |
3.8023 |
1.7748 |
3.8023 |
2.5207 |
2.5207 |
5.0242 |
4.3461 |
| 4.3461 |
| H18 |
2.1874 |
3.9843 |
2.1874 |
3.5064 |
3.5064 |
1.0977 |
2.5048 |
4.1930 |
2.5048 |
3.8023 |
3.8023 |
1.7748 |
2.5207 |
5.0242 |
2.5207 |
4.3461 |
4.3461 |
|
Maximum atom distance is 5.0242Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
110.689 |
|
C1 |
C6 |
C3 |
110.689 |
|
C2 |
C4 |
C3 |
110.689 |
|
C4 |
C2 |
C5 |
110.689 |
|
C4 |
C3 |
C6 |
110.689 |
|
C5 |
C1 |
C6 |
110.689 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
108.971 |
|
C1 |
C5 |
H17 |
110.174 |
|
C1 |
C6 |
H12 |
108.971 |
|
C1 |
C6 |
H18 |
110.174 |
|
C2 |
C4 |
H10 |
108.971 |
|
C2 |
C4 |
H16 |
110.174 |
|
C2 |
C5 |
H11 |
108.971 |
|
C2 |
C5 |
H17 |
110.174 |
|
C3 |
C4 |
H10 |
108.971 |
|
C3 |
C4 |
H16 |
110.174 |
|
C3 |
C6 |
H12 |
108.971 |
|
C3 |
C6 |
H18 |
110.174 |
|
C4 |
C2 |
H8 |
108.971 |
|
C4 |
C2 |
H14 |
110.174 |
|
C4 |
C3 |
H9 |
108.971 |
|
C4 |
C3 |
H15 |
110.174 |
|
C5 |
C1 |
H7 |
108.971 |
|
C5 |
C1 |
H13 |
110.174 |
|
C5 |
C2 |
H8 |
108.971 |
|
C5 |
C2 |
H14 |
110.174 |
|
C6 |
C1 |
H7 |
108.971 |
|
C6 |
C1 |
H13 |
110.174 |
|
C6 |
C3 |
H9 |
108.971 |
|
C6 |
C3 |
H15 |
110.174 |
|
H7 |
C1 |
H13 |
107.794 |
|
H8 |
C2 |
H14 |
107.794 |
|
H9 |
C3 |
H15 |
107.794 |
|
H10 |
C4 |
H16 |
107.794 |
|
H11 |
C5 |
H17 |
107.794 |
|
H12 |
C6 |
H18 |
107.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.