return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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.
picture of Cyclohexane
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.