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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

MP3/6-31G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4613 0.2314   0.0000 -1.4613 0.2314
C2 -1.2655 0.7307 0.2314   -1.2655 0.7307 0.2314
C3 1.2655 0.7307 0.2314   1.2655 0.7307 0.2314
C4 0.0000 1.4613 -0.2314   0.0000 1.4613 -0.2314
C5 -1.2655 -0.7307 -0.2314   -1.2655 -0.7307 -0.2314
C6 1.2655 -0.7307 -0.2314   1.2655 -0.7307 -0.2314
H7 0.0000 -1.5203 1.3290   0.0000 -1.5203 1.3290
H8 -1.3166 0.7601 1.3290   -1.3166 0.7601 1.3290
H9 1.3166 0.7601 1.3290   1.3166 0.7601 1.3290
H10 0.0000 1.5203 -1.3290   0.0000 1.5203 -1.3290
H11 -1.3166 -0.7601 -1.3290   -1.3166 -0.7601 -1.3290
H12 1.3166 -0.7601 -1.3290   1.3166 -0.7601 -1.3290
H13 0.0000 -2.4934 -0.1392   0.0000 -2.4934 -0.1392
H14 -2.1594 1.2467 -0.1392   -2.1594 1.2467 -0.1392
H15 2.1594 1.2467 -0.1392   2.1594 1.2467 -0.1392
H16 0.0000 2.4934 0.1392   0.0000 2.4934 0.1392
H17 -2.1594 -1.2467 0.1392   -2.1594 -1.2467 0.1392
H18 2.1594 -1.2467 0.1392   2.1594 -1.2467 0.1392
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5311 2.5311 2.9590 1.5328 1.5328 1.0992 2.8059 2.8059 3.3652 2.1587 2.1587 1.0966 3.4833 3.4833 3.9558 2.1720 2.1720
C2 2.5311 2.5311 1.5328 1.5328 2.9590 2.8059 1.0992 2.8059 2.1587 2.1587 3.3652 3.4833 1.0966 3.4833 2.1720 2.1720 3.9558
C3 2.5311 2.5311 1.5328 2.9590 1.5328 2.8059 2.8059 1.0992 2.1587 3.3652 2.1587 3.4833 3.4833 1.0966 2.1720 3.9558 2.1720
C4 2.9590 1.5328 1.5328 2.5311 2.5311 3.3652 2.1587 2.1587 1.0992 2.8059 2.8059 3.9558 2.1720 2.1720 1.0966 3.4833 3.4833
C5 1.5328 1.5328 2.9590 2.5311 2.5311 2.1587 2.1587 3.3652 2.8059 1.0992 2.8059 2.1720 2.1720 3.9558 3.4833 1.0966 3.4833
C6 1.5328 2.9590 1.5328 2.5311 2.5311 2.1587 3.3652 2.1587 2.8059 2.8059 1.0992 2.1720 3.9558 2.1720 3.4833 3.4833 1.0966
H7 1.0992 2.8059 2.8059 3.3652 2.1587 2.1587 2.6332 2.6332 4.0385 3.0620 3.0620 1.7614 3.8046 3.8046 4.1863 2.4806 2.4806
H8 2.8059 1.0992 2.8059 2.1587 2.1587 3.3652 2.6332 2.6332 3.0620 3.0620 4.0385 3.8046 1.7614 3.8046 2.4806 2.4806 4.1863
H9 2.8059 2.8059 1.0992 2.1587 3.3652 2.1587 2.6332 2.6332 3.0620 4.0385 3.0620 3.8046 3.8046 1.7614 2.4806 4.1863 2.4806
H10 3.3652 2.1587 2.1587 1.0992 2.8059 2.8059 4.0385 3.0620 3.0620 2.6332 2.6332 4.1863 2.4806 2.4806 1.7614 3.8046 3.8046
H11 2.1587 2.1587 3.3652 2.8059 1.0992 2.8059 3.0620 3.0620 4.0385 2.6332 2.6332 2.4806 2.4806 4.1863 3.8046 1.7614 3.8046
H12 2.1587 3.3652 2.1587 2.8059 2.8059 1.0992 3.0620 4.0385 3.0620 2.6332 2.6332 2.4806 4.1863 2.4806 3.8046 3.8046 1.7614
H13 1.0966 3.4833 3.4833 3.9558 2.1720 2.1720 1.7614 3.8046 3.8046 4.1863 2.4806 2.4806 4.3187 4.3187 4.9946 2.5089 2.5089
H14 3.4833 1.0966 3.4833 2.1720 2.1720 3.9558 3.8046 1.7614 3.8046 2.4806 2.4806 4.1863 4.3187 4.3187 2.5089 2.5089 4.9946
H15 3.4833 3.4833 1.0966 2.1720 3.9558 2.1720 3.8046 3.8046 1.7614 2.4806 4.1863 2.4806 4.3187 4.3187 2.5089 4.9946 2.5089
H16 3.9558 2.1720 2.1720 1.0966 3.4833 3.4833 4.1863 2.4806 2.4806 1.7614 3.8046 3.8046 4.9946 2.5089 2.5089 4.3187 4.3187
H17 2.1720 2.1720 3.9558 3.4833 1.0966 3.4833 2.4806 2.4806 4.1863 3.8046 1.7614 3.8046 2.5089 2.5089 4.9946 4.3187 4.3187
H18 2.1720 3.9558 2.1720 3.4833 3.4833 1.0966 2.4806 4.1863 2.4806 3.8046 3.8046 1.7614 2.5089 4.9946 2.5089 4.3187 4.3187
Maximum atom distance is 4.9946Å 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 111.303 C1 C6 C3 111.303
C2 C4 C3 111.303 C4 C2 C5 111.303
C4 C3 C6 111.303 C5 C1 C6 111.303
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.087 C1 C5 H17 110.281
C1 C6 H12 109.087 C1 C6 H18 110.281
C2 C4 H10 109.087 C2 C4 H16 110.281
C2 C5 H11 109.087 C2 C5 H17 110.281
C3 C4 H10 109.087 C3 C4 H16 110.281
C3 C6 H12 109.087 C3 C6 H18 110.281
C4 C2 H8 109.087 C4 C2 H14 110.281
C4 C3 H9 109.087 C4 C3 H15 110.281
C5 C1 H7 109.087 C5 C1 H13 110.281
C5 C2 H8 109.087 C5 C2 H14 110.281
C6 C1 H7 109.087 C6 C1 H13 110.281
C6 C3 H9 109.087 C6 C3 H15 110.281
H7 C1 H13 106.676 H8 C2 H14 106.676
H9 C3 H15 106.676 H10 C4 H16 106.676
H11 C5 H17 106.676 H12 C6 H18 106.676

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