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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

MP2/cc-pVDZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4610 0.2347   0.0000 -1.4610 0.2347
C2 -1.2653 0.7305 0.2347   -1.2653 0.7305 0.2347
C3 1.2653 0.7305 0.2347   1.2653 0.7305 0.2347
C4 0.0000 1.4610 -0.2347   0.0000 1.4610 -0.2347
C5 -1.2653 -0.7305 -0.2347   -1.2653 -0.7305 -0.2347
C6 1.2653 -0.7305 -0.2347   1.2653 -0.7305 -0.2347
H7 0.0000 -1.5095 1.3415   0.0000 -1.5095 1.3415
H8 -1.3073 0.7548 1.3415   -1.3073 0.7548 1.3415
H9 1.3073 0.7548 1.3415   1.3073 0.7548 1.3415
H10 0.0000 1.5095 -1.3415   0.0000 1.5095 -1.3415
H11 -1.3073 -0.7548 -1.3415   -1.3073 -0.7548 -1.3415
H12 1.3073 -0.7548 -1.3415   1.3073 -0.7548 -1.3415
H13 0.0000 -2.5040 -0.1296   0.0000 -2.5040 -0.1296
H14 -2.1686 1.2520 -0.1296   -2.1686 1.2520 -0.1296
H15 2.1686 1.2520 -0.1296   2.1686 1.2520 -0.1296
H16 0.0000 2.5040 0.1296   0.0000 2.5040 0.1296
H17 -2.1686 -1.2520 0.1296   -2.1686 -1.2520 0.1296
H18 2.1686 -1.2520 0.1296   2.1686 -1.2520 0.1296
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5306 2.5306 2.9595 1.5346 1.5346 1.1078 2.8006 2.8006 3.3628 2.1661 2.1661 1.1048 3.4923 3.4923 3.9664 2.1811 2.1811
C2 2.5306 2.5306 1.5346 1.5346 2.9595 2.8006 1.1078 2.8006 2.1661 2.1661 3.3628 3.4923 1.1048 3.4923 2.1811 2.1811 3.9664
C3 2.5306 2.5306 1.5346 2.9595 1.5346 2.8006 2.8006 1.1078 2.1661 3.3628 2.1661 3.4923 3.4923 1.1048 2.1811 3.9664 2.1811
C4 2.9595 1.5346 1.5346 2.5306 2.5306 3.3628 2.1661 2.1661 1.1078 2.8006 2.8006 3.9664 2.1811 2.1811 1.1048 3.4923 3.4923
C5 1.5346 1.5346 2.9595 2.5306 2.5306 2.1661 2.1661 3.3628 2.8006 1.1078 2.8006 2.1811 2.1811 3.9664 3.4923 1.1048 3.4923
C6 1.5346 2.9595 1.5346 2.5306 2.5306 2.1661 3.3628 2.1661 2.8006 2.8006 1.1078 2.1811 3.9664 2.1811 3.4923 3.4923 1.1048
H7 1.1078 2.8006 2.8006 3.3628 2.1661 2.1661 2.6146 2.6146 4.0389 3.0784 3.0784 1.7757 3.8069 3.8069 4.1925 2.4975 2.4975
H8 2.8006 1.1078 2.8006 2.1661 2.1661 3.3628 2.6146 2.6146 3.0784 3.0784 4.0389 3.8069 1.7757 3.8069 2.4975 2.4975 4.1925
H9 2.8006 2.8006 1.1078 2.1661 3.3628 2.1661 2.6146 2.6146 3.0784 4.0389 3.0784 3.8069 3.8069 1.7757 2.4975 4.1925 2.4975
H10 3.3628 2.1661 2.1661 1.1078 2.8006 2.8006 4.0389 3.0784 3.0784 2.6146 2.6146 4.1925 2.4975 2.4975 1.7757 3.8069 3.8069
H11 2.1661 2.1661 3.3628 2.8006 1.1078 2.8006 3.0784 3.0784 4.0389 2.6146 2.6146 2.4975 2.4975 4.1925 3.8069 1.7757 3.8069
H12 2.1661 3.3628 2.1661 2.8006 2.8006 1.1078 3.0784 4.0389 3.0784 2.6146 2.6146 2.4975 4.1925 2.4975 3.8069 3.8069 1.7757
H13 1.1048 3.4923 3.4923 3.9664 2.1811 2.1811 1.7757 3.8069 3.8069 4.1925 2.4975 2.4975 4.3371 4.3371 5.0148 2.5174 2.5174
H14 3.4923 1.1048 3.4923 2.1811 2.1811 3.9664 3.8069 1.7757 3.8069 2.4975 2.4975 4.1925 4.3371 4.3371 2.5174 2.5174 5.0148
H15 3.4923 3.4923 1.1048 2.1811 3.9664 2.1811 3.8069 3.8069 1.7757 2.4975 4.1925 2.4975 4.3371 4.3371 2.5174 5.0148 2.5174
H16 3.9664 2.1811 2.1811 1.1048 3.4923 3.4923 4.1925 2.4975 2.4975 1.7757 3.8069 3.8069 5.0148 2.5174 2.5174 4.3371 4.3371
H17 2.1811 2.1811 3.9664 3.4923 1.1048 3.4923 2.4975 2.4975 4.1925 3.8069 1.7757 3.8069 2.5174 2.5174 5.0148 4.3371 4.3371
H18 2.1811 3.9664 2.1811 3.4923 3.4923 1.1048 2.4975 4.1925 2.4975 3.8069 3.8069 1.7757 2.5174 5.0148 2.5174 4.3371 4.3371
Maximum atom distance is 5.0148Å between atoms H14 and H18.
picture of Cyclohexane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C2 111.080 C1 C6 C3 111.080
C2 C4 C3 111.080 C4 C2 C5 111.080
C4 C3 C6 111.080 C5 C1 C6 111.080
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.051 C1 C5 H17 110.400
C1 C6 H12 109.051 C1 C6 H18 110.400
C2 C4 H10 109.051 C2 C4 H16 110.400
C2 C5 H11 109.051 C2 C5 H17 110.400
C3 C4 H10 109.051 C3 C4 H16 110.400
C3 C6 H12 109.051 C3 C6 H18 110.400
C4 C2 H8 109.051 C4 C2 H14 110.400
C4 C3 H9 109.051 C4 C3 H15 110.400
C5 C1 H7 109.051 C5 C1 H13 110.400
C5 C2 H8 109.051 C5 C2 H14 110.400
C6 C1 H7 109.051 C6 C1 H13 110.400
C6 C3 H9 109.051 C6 C3 H15 110.400
H7 C1 H13 106.742 H8 C2 H14 106.742
H9 C3 H15 106.742 H10 C4 H16 106.742
H11 C5 H17 106.742 H12 C6 H18 106.742

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