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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/cc-pVDZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4596 0.2345   -1.4596 0.0000 0.2345
C2 -1.2640 0.7298 0.2345   0.7298 -1.2640 0.2345
C3 1.2640 0.7298 0.2345   0.7298 1.2640 0.2345
C4 0.0000 1.4596 -0.2345   1.4596 -0.0000 -0.2345
C5 -1.2640 -0.7298 -0.2345   -0.7298 -1.2640 -0.2345
C6 1.2640 -0.7298 -0.2345   -0.7298 1.2640 -0.2345
H7 0.0000 -1.5076 1.3403   -1.5076 0.0000 1.3403
H8 -1.3056 0.7538 1.3403   0.7538 -1.3056 1.3403
H9 1.3056 0.7538 1.3403   0.7538 1.3056 1.3403
H10 0.0000 1.5076 -1.3403   1.5076 -0.0000 -1.3403
H11 -1.3056 -0.7538 -1.3403   -0.7538 -1.3056 -1.3403
H12 1.3056 -0.7538 -1.3403   -0.7538 1.3056 -1.3403
H13 0.0000 -2.5018 -0.1287   -2.5018 -0.0000 -0.1287
H14 -2.1667 1.2509 -0.1287   1.2509 -2.1667 -0.1287
H15 2.1667 1.2509 -0.1287   1.2509 2.1667 -0.1287
H16 0.0000 2.5018 0.1287   2.5018 0.0000 0.1287
H17 -2.1667 -1.2509 0.1287   -1.2509 -2.1667 0.1287
H18 2.1667 -1.2509 0.1287   -1.2509 2.1667 0.1287
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5280 2.5280 2.9566 1.5331 1.5331 1.1068 2.7976 2.7976 3.3592 2.1640 2.1640 1.1038 3.4890 3.4890 3.9628 2.1792 2.1792
C2 2.5280 2.5280 1.5331 1.5331 2.9566 2.7976 1.1068 2.7976 2.1640 2.1640 3.3592 3.4890 1.1038 3.4890 2.1792 2.1792 3.9628
C3 2.5280 2.5280 1.5331 2.9566 1.5331 2.7976 2.7976 1.1068 2.1640 3.3592 2.1640 3.4890 3.4890 1.1038 2.1792 3.9628 2.1792
C4 2.9566 1.5331 1.5331 2.5280 2.5280 3.3592 2.1640 2.1640 1.1068 2.7976 2.7976 3.9628 2.1792 2.1792 1.1038 3.4890 3.4890
C5 1.5331 1.5331 2.9566 2.5280 2.5280 2.1640 2.1640 3.3592 2.7976 1.1068 2.7976 2.1792 2.1792 3.9628 3.4890 1.1038 3.4890
C6 1.5331 2.9566 1.5331 2.5280 2.5280 2.1640 3.3592 2.1640 2.7976 2.7976 1.1068 2.1792 3.9628 2.1792 3.4890 3.4890 1.1038
H7 1.1068 2.7976 2.7976 3.3592 2.1640 2.1640 2.6113 2.6113 4.0345 3.0755 3.0755 1.7738 3.8029 3.8029 4.1885 2.4956 2.4956
H8 2.7976 1.1068 2.7976 2.1640 2.1640 3.3592 2.6113 2.6113 3.0755 3.0755 4.0345 3.8029 1.7738 3.8029 2.4956 2.4956 4.1885
H9 2.7976 2.7976 1.1068 2.1640 3.3592 2.1640 2.6113 2.6113 3.0755 4.0345 3.0755 3.8029 3.8029 1.7738 2.4956 4.1885 2.4956
H10 3.3592 2.1640 2.1640 1.1068 2.7976 2.7976 4.0345 3.0755 3.0755 2.6113 2.6113 4.1885 2.4956 2.4956 1.7738 3.8029 3.8029
H11 2.1640 2.1640 3.3592 2.7976 1.1068 2.7976 3.0755 3.0755 4.0345 2.6113 2.6113 2.4956 2.4956 4.1885 3.8029 1.7738 3.8029
H12 2.1640 3.3592 2.1640 2.7976 2.7976 1.1068 3.0755 4.0345 3.0755 2.6113 2.6113 2.4956 4.1885 2.4956 3.8029 3.8029 1.7738
H13 1.1038 3.4890 3.4890 3.9628 2.1792 2.1792 1.7738 3.8029 3.8029 4.1885 2.4956 2.4956 4.3333 4.3333 5.0103 2.5150 2.5150
H14 3.4890 1.1038 3.4890 2.1792 2.1792 3.9628 3.8029 1.7738 3.8029 2.4956 2.4956 4.1885 4.3333 4.3333 2.5150 2.5150 5.0103
H15 3.4890 3.4890 1.1038 2.1792 3.9628 2.1792 3.8029 3.8029 1.7738 2.4956 4.1885 2.4956 4.3333 4.3333 2.5150 5.0103 2.5150
H16 3.9628 2.1792 2.1792 1.1038 3.4890 3.4890 4.1885 2.4956 2.4956 1.7738 3.8029 3.8029 5.0103 2.5150 2.5150 4.3333 4.3333
H17 2.1792 2.1792 3.9628 3.4890 1.1038 3.4890 2.4956 2.4956 4.1885 3.8029 1.7738 3.8029 2.5150 2.5150 5.0103 4.3333 4.3333
H18 2.1792 3.9628 2.1792 3.4890 3.4890 1.1038 2.4956 4.1885 2.4956 3.8029 3.8029 1.7738 2.5150 5.0103 2.5150 4.3333 4.3333
Maximum atom distance is 5.0103Å 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 111.074 C1 C6 C3 111.074
C2 C4 C3 111.074 C4 C2 C5 111.074
C4 C3 C6 111.074 C5 C1 C6 111.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.047 C1 C5 H17 110.415
C1 C6 H12 109.047 C1 C6 H18 110.415
C2 C4 H10 109.047 C2 C4 H16 110.415
C2 C5 H11 109.047 C2 C5 H17 110.415
C3 C4 H10 109.047 C3 C4 H16 110.415
C3 C6 H12 109.047 C3 C6 H18 110.415
C4 C2 H8 109.047 C4 C2 H14 110.415
C4 C3 H9 109.047 C4 C3 H15 110.415
C5 C1 H7 109.047 C5 C1 H13 110.415
C5 C2 H8 109.047 C5 C2 H14 110.415
C6 C1 H7 109.047 C6 C1 H13 110.415
C6 C3 H9 109.047 C6 C3 H15 110.415
H7 C1 H13 106.726 H8 C2 H14 106.726
H9 C3 H15 106.726 H10 C4 H16 106.726
H11 C5 H17 106.726 H12 C6 H18 106.726

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