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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=FULL/3-21G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4729 0.2425   -1.4729 0.0000 0.2425
C2 -1.2756 0.7365 0.2425   0.7365 -1.2756 0.2425
C3 1.2756 0.7365 0.2425   0.7365 1.2756 0.2425
C4 0.0000 1.4729 -0.2425   1.4729 -0.0000 -0.2425
C5 -1.2756 -0.7365 -0.2425   -0.7365 -1.2756 -0.2425
C6 1.2756 -0.7365 -0.2425   -0.7365 1.2756 -0.2425
H7 0.0000 -1.5017 1.3411   -1.5017 0.0000 1.3411
H8 -1.3005 0.7509 1.3411   0.7509 -1.3005 1.3411
H9 1.3005 0.7509 1.3411   0.7509 1.3005 1.3411
H10 0.0000 1.5017 -1.3411   1.5017 -0.0000 -1.3411
H11 -1.3005 -0.7509 -1.3411   -0.7509 -1.3005 -1.3411
H12 1.3005 -0.7509 -1.3411   -0.7509 1.3005 -1.3411
H13 0.0000 -2.5088 -0.1201   -2.5088 -0.0000 -0.1201
H14 -2.1727 1.2544 -0.1201   1.2544 -2.1727 -0.1201
H15 2.1727 1.2544 -0.1201   1.2544 2.1727 -0.1201
H16 0.0000 2.5088 0.1201   2.5088 0.0000 0.1201
H17 -2.1727 -1.2544 0.1201   -1.2544 -2.1727 0.1201
H18 2.1727 -1.2544 0.1201   -1.2544 2.1727 0.1201
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5512 2.5512 2.9855 1.5507 1.5507 1.0989 2.8006 2.8006 3.3699 2.1727 2.1727 1.0975 3.5058 3.5058 3.9837 2.1871 2.1871
C2 2.5512 2.5512 1.5507 1.5507 2.9855 2.8006 1.0989 2.8006 2.1727 2.1727 3.3699 3.5058 1.0975 3.5058 2.1871 2.1871 3.9837
C3 2.5512 2.5512 1.5507 2.9855 1.5507 2.8006 2.8006 1.0989 2.1727 3.3699 2.1727 3.5058 3.5058 1.0975 2.1871 3.9837 2.1871
C4 2.9855 1.5507 1.5507 2.5512 2.5512 3.3699 2.1727 2.1727 1.0989 2.8006 2.8006 3.9837 2.1871 2.1871 1.0975 3.5058 3.5058
C5 1.5507 1.5507 2.9855 2.5512 2.5512 2.1727 2.1727 3.3699 2.8006 1.0989 2.8006 2.1871 2.1871 3.9837 3.5058 1.0975 3.5058
C6 1.5507 2.9855 1.5507 2.5512 2.5512 2.1727 3.3699 2.1727 2.8006 2.8006 1.0989 2.1871 3.9837 2.1871 3.5058 3.5058 1.0975
H7 1.0989 2.8006 2.8006 3.3699 2.1727 2.1727 2.6010 2.6010 4.0267 3.0739 3.0739 1.7746 3.8016 3.8016 4.1923 2.5045 2.5045
H8 2.8006 1.0989 2.8006 2.1727 2.1727 3.3699 2.6010 2.6010 3.0739 3.0739 4.0267 3.8016 1.7746 3.8016 2.5045 2.5045 4.1923
H9 2.8006 2.8006 1.0989 2.1727 3.3699 2.1727 2.6010 2.6010 3.0739 4.0267 3.0739 3.8016 3.8016 1.7746 2.5045 4.1923 2.5045
H10 3.3699 2.1727 2.1727 1.0989 2.8006 2.8006 4.0267 3.0739 3.0739 2.6010 2.6010 4.1923 2.5045 2.5045 1.7746 3.8016 3.8016
H11 2.1727 2.1727 3.3699 2.8006 1.0989 2.8006 3.0739 3.0739 4.0267 2.6010 2.6010 2.5045 2.5045 4.1923 3.8016 1.7746 3.8016
H12 2.1727 3.3699 2.1727 2.8006 2.8006 1.0989 3.0739 4.0267 3.0739 2.6010 2.6010 2.5045 4.1923 2.5045 3.8016 3.8016 1.7746
H13 1.0975 3.5058 3.5058 3.9837 2.1871 2.1871 1.7746 3.8016 3.8016 4.1923 2.5045 2.5045 4.3454 4.3454 5.0234 2.5203 2.5203
H14 3.5058 1.0975 3.5058 2.1871 2.1871 3.9837 3.8016 1.7746 3.8016 2.5045 2.5045 4.1923 4.3454 4.3454 2.5203 2.5203 5.0234
H15 3.5058 3.5058 1.0975 2.1871 3.9837 2.1871 3.8016 3.8016 1.7746 2.5045 4.1923 2.5045 4.3454 4.3454 2.5203 5.0234 2.5203
H16 3.9837 2.1871 2.1871 1.0975 3.5058 3.5058 4.1923 2.5045 2.5045 1.7746 3.8016 3.8016 5.0234 2.5203 2.5203 4.3454 4.3454
H17 2.1871 2.1871 3.9837 3.5058 1.0975 3.5058 2.5045 2.5045 4.1923 3.8016 1.7746 3.8016 2.5203 2.5203 5.0234 4.3454 4.3454
H18 2.1871 3.9837 2.1871 3.5058 3.5058 1.0975 2.5045 4.1923 2.5045 3.8016 3.8016 1.7746 2.5203 5.0234 2.5203 4.3454 4.3454
Maximum atom distance is 5.0234Å 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 110.686 C1 C6 C3 110.686
C2 C4 C3 110.686 C4 C2 C5 110.686
C4 C3 C6 110.686 C5 C1 C6 110.686
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 108.973 C1 C5 H17 110.176
C1 C6 H12 108.973 C1 C6 H18 110.176
C2 C4 H10 108.973 C2 C4 H16 110.176
C2 C5 H11 108.973 C2 C5 H17 110.176
C3 C4 H10 108.973 C3 C4 H16 110.176
C3 C6 H12 108.973 C3 C6 H18 110.176
C4 C2 H8 108.973 C4 C2 H14 110.176
C4 C3 H9 108.973 C4 C3 H15 110.176
C5 C1 H7 108.973 C5 C1 H13 110.176
C5 C2 H8 108.973 C5 C2 H14 110.176
C6 C1 H7 108.973 C6 C1 H13 110.176
C6 C3 H9 108.973 C6 C3 H15 110.176
H7 C1 H13 107.791 H8 C2 H14 107.791
H9 C3 H15 107.791 H10 C4 H16 107.791
H11 C5 H17 107.791 H12 C6 H18 107.791

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.