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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

HF/Def2TZVPP


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4595 0.2254   -1.3257 0.6104 0.2254
C2 -1.2639 0.7297 0.2254   0.1342 -1.4533 0.2254
C3 1.2639 0.7297 0.2254   1.1915 0.8429 0.2254
C4 0.0000 1.4595 -0.2254   1.3257 -0.6104 -0.2254
C5 -1.2639 -0.7297 -0.2254   -1.1915 -0.8429 -0.2254
C6 1.2639 -0.7297 -0.2254   -0.1342 1.4533 -0.2254
H7 0.0000 -1.5314 1.3100   -1.3910 0.6405 1.3100
H8 -1.3262 0.7657 1.3100   0.1408 -1.5249 1.3100
H9 1.3262 0.7657 1.3100   1.2502 0.8844 1.3100
H10 0.0000 1.5314 -1.3100   1.3910 -0.6405 -1.3100
H11 -1.3262 -0.7657 -1.3100   -1.2502 -0.8844 -1.3100
H12 1.3262 -0.7657 -1.3100   -0.1408 1.5249 -1.3100
H13 0.0000 -2.4798 -0.1448   -2.2525 1.0372 -0.1448
H14 -2.1475 1.2399 -0.1448   0.2280 -2.4693 -0.1448
H15 2.1475 1.2399 -0.1448   2.0244 1.4321 -0.1448
H16 0.0000 2.4798 0.1448   2.2525 -1.0372 0.1448
H17 -2.1475 -1.2399 0.1448   -2.0244 -1.4321 0.1448
H18 2.1475 -1.2399 0.1448   -0.2280 2.4693 0.1448
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5279 2.5279 2.9535 1.5275 1.5275 1.0871 2.8084 2.8084 3.3620 2.1442 2.1442 1.0854 3.4692 3.4692 3.9401 2.1602 2.1602
C2 2.5279 2.5279 1.5275 1.5275 2.9535 2.8084 1.0871 2.8084 2.1442 2.1442 3.3620 3.4692 1.0854 3.4692 2.1602 2.1602 3.9401
C3 2.5279 2.5279 1.5275 2.9535 1.5275 2.8084 2.8084 1.0871 2.1442 3.3620 2.1442 3.4692 3.4692 1.0854 2.1602 3.9401 2.1602
C4 2.9535 1.5275 1.5275 2.5279 2.5279 3.3620 2.1442 2.1442 1.0871 2.8084 2.8084 3.9401 2.1602 2.1602 1.0854 3.4692 3.4692
C5 1.5275 1.5275 2.9535 2.5279 2.5279 2.1442 2.1442 3.3620 2.8084 1.0871 2.8084 2.1602 2.1602 3.9401 3.4692 1.0854 3.4692
C6 1.5275 2.9535 1.5275 2.5279 2.5279 2.1442 3.3620 2.1442 2.8084 2.8084 1.0871 2.1602 3.9401 2.1602 3.4692 3.4692 1.0854
H7 1.0871 2.8084 2.8084 3.3620 2.1442 2.1442 2.6525 2.6525 4.0306 3.0348 3.0348 1.7366 3.7959 3.7959 4.1770 2.4606 2.4606
H8 2.8084 1.0871 2.8084 2.1442 2.1442 3.3620 2.6525 2.6525 3.0348 3.0348 4.0306 3.7959 1.7366 3.7959 2.4606 2.4606 4.1770
H9 2.8084 2.8084 1.0871 2.1442 3.3620 2.1442 2.6525 2.6525 3.0348 4.0306 3.0348 3.7959 3.7959 1.7366 2.4606 4.1770 2.4606
H10 3.3620 2.1442 2.1442 1.0871 2.8084 2.8084 4.0306 3.0348 3.0348 2.6525 2.6525 4.1770 2.4606 2.4606 1.7366 3.7959 3.7959
H11 2.1442 2.1442 3.3620 2.8084 1.0871 2.8084 3.0348 3.0348 4.0306 2.6525 2.6525 2.4606 2.4606 4.1770 3.7959 1.7366 3.7959
H12 2.1442 3.3620 2.1442 2.8084 2.8084 1.0871 3.0348 4.0306 3.0348 2.6525 2.6525 2.4606 4.1770 2.4606 3.7959 3.7959 1.7366
H13 1.0854 3.4692 3.4692 3.9401 2.1602 2.1602 1.7366 3.7959 3.7959 4.1770 2.4606 2.4606 4.2951 4.2951 4.9680 2.4966 2.4966
H14 3.4692 1.0854 3.4692 2.1602 2.1602 3.9401 3.7959 1.7366 3.7959 2.4606 2.4606 4.1770 4.2951 4.2951 2.4966 2.4966 4.9680
H15 3.4692 3.4692 1.0854 2.1602 3.9401 2.1602 3.7959 3.7959 1.7366 2.4606 4.1770 2.4606 4.2951 4.2951 2.4966 4.9680 2.4966
H16 3.9401 2.1602 2.1602 1.0854 3.4692 3.4692 4.1770 2.4606 2.4606 1.7366 3.7959 3.7959 4.9680 2.4966 2.4966 4.2951 4.2951
H17 2.1602 2.1602 3.9401 3.4692 1.0854 3.4692 2.4606 2.4606 4.1770 3.7959 1.7366 3.7959 2.4966 2.4966 4.9680 4.2951 4.2951
H18 2.1602 3.9401 2.1602 3.4692 3.4692 1.0854 2.4606 4.1770 2.4606 3.7959 3.7959 1.7366 2.4966 4.9680 2.4966 4.2951 4.2951
Maximum atom distance is 4.9680Å 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 111.677 C1 C6 C3 111.677
C2 C4 C3 111.677 C4 C2 C5 111.677
C4 C3 C6 111.677 C5 C1 C6 111.677
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.030 C1 C5 H17 110.393
C1 C6 H12 109.030 C1 C6 H18 110.393
C2 C4 H10 109.030 C2 C4 H16 110.393
C2 C5 H11 109.030 C2 C5 H17 110.393
C3 C4 H10 109.030 C3 C4 H16 110.393
C3 C6 H12 109.030 C3 C6 H18 110.393
C4 C2 H8 109.030 C4 C2 H14 110.393
C4 C3 H9 109.030 C4 C3 H15 110.393
C5 C1 H7 109.030 C5 C1 H13 110.393
C5 C2 H8 109.030 C5 C2 H14 110.393
C6 C1 H7 109.030 C6 C1 H13 110.393
C6 C3 H9 109.030 C6 C3 H15 110.393
H7 C1 H13 106.145 H8 C2 H14 106.145
H9 C3 H15 106.145 H10 C4 H16 106.145
H11 C5 H17 106.145 H12 C6 H18 106.145

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