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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

B1B95/6-31G**


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4547 0.2316   -1.4547 0.0000 0.2316
C2 -1.2598 0.7274 0.2316   0.7274 -1.2598 0.2316
C3 1.2598 0.7274 0.2316   0.7274 1.2598 0.2316
C4 0.0000 1.4547 -0.2316   1.4547 0.0000 -0.2316
C5 -1.2598 -0.7274 -0.2316   -0.7274 -1.2598 -0.2316
C6 1.2598 -0.7274 -0.2316   -0.7274 1.2598 -0.2316
H7 0.0000 -1.5094 1.3281   -1.5094 0.0000 1.3281
H8 -1.3072 0.7547 1.3281   0.7547 -1.3072 1.3281
H9 1.3072 0.7547 1.3281   0.7547 1.3072 1.3281
H10 0.0000 1.5094 -1.3281   1.5094 0.0000 -1.3281
H11 -1.3072 -0.7547 -1.3281   -0.7547 -1.3072 -1.3281
H12 1.3072 -0.7547 -1.3281   -0.7547 1.3072 -1.3281
H13 0.0000 -2.4874 -0.1316   -2.4874 0.0000 -0.1316
H14 -2.1541 1.2437 -0.1316   1.2437 -2.1541 -0.1316
H15 2.1541 1.2437 -0.1316   1.2437 2.1541 -0.1316
H16 0.0000 2.4874 0.1316   2.4874 0.0000 0.1316
H17 -2.1541 -1.2437 0.1316   -1.2437 -2.1541 0.1316
H18 2.1541 -1.2437 0.1316   -1.2437 2.1541 0.1316
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5197 2.5197 2.9461 1.5267 1.5267 1.0979 2.7916 2.7916 3.3495 2.1521 2.1521 1.0946 3.4718 3.4718 3.9434 2.1667 2.1667
C2 2.5197 2.5197 1.5267 1.5267 2.9461 2.7916 1.0979 2.7916 2.1521 2.1521 3.3495 3.4718 1.0946 3.4718 2.1667 2.1667 3.9434
C3 2.5197 2.5197 1.5267 2.9461 1.5267 2.7916 2.7916 1.0979 2.1521 3.3495 2.1521 3.4718 3.4718 1.0946 2.1667 3.9434 2.1667
C4 2.9461 1.5267 1.5267 2.5197 2.5197 3.3495 2.1521 2.1521 1.0979 2.7916 2.7916 3.9434 2.1667 2.1667 1.0946 3.4718 3.4718
C5 1.5267 1.5267 2.9461 2.5197 2.5197 2.1521 2.1521 3.3495 2.7916 1.0979 2.7916 2.1667 2.1667 3.9434 3.4718 1.0946 3.4718
C6 1.5267 2.9461 1.5267 2.5197 2.5197 2.1521 3.3495 2.1521 2.7916 2.7916 1.0979 2.1667 3.9434 2.1667 3.4718 3.4718 1.0946
H7 1.0979 2.7916 2.7916 3.3495 2.1521 2.1521 2.6144 2.6144 4.0210 3.0551 3.0551 1.7570 3.7882 3.7882 4.1720 2.4784 2.4784
H8 2.7916 1.0979 2.7916 2.1521 2.1521 3.3495 2.6144 2.6144 3.0551 3.0551 4.0210 3.7882 1.7570 3.7882 2.4784 2.4784 4.1720
H9 2.7916 2.7916 1.0979 2.1521 3.3495 2.1521 2.6144 2.6144 3.0551 4.0210 3.0551 3.7882 3.7882 1.7570 2.4784 4.1720 2.4784
H10 3.3495 2.1521 2.1521 1.0979 2.7916 2.7916 4.0210 3.0551 3.0551 2.6144 2.6144 4.1720 2.4784 2.4784 1.7570 3.7882 3.7882
H11 2.1521 2.1521 3.3495 2.7916 1.0979 2.7916 3.0551 3.0551 4.0210 2.6144 2.6144 2.4784 2.4784 4.1720 3.7882 1.7570 3.7882
H12 2.1521 3.3495 2.1521 2.7916 2.7916 1.0979 3.0551 4.0210 3.0551 2.6144 2.6144 2.4784 4.1720 2.4784 3.7882 3.7882 1.7570
H13 1.0946 3.4718 3.4718 3.9434 2.1667 2.1667 1.7570 3.7882 3.7882 4.1720 2.4784 2.4784 4.3082 4.3082 4.9817 2.5012 2.5012
H14 3.4718 1.0946 3.4718 2.1667 2.1667 3.9434 3.7882 1.7570 3.7882 2.4784 2.4784 4.1720 4.3082 4.3082 2.5012 2.5012 4.9817
H15 3.4718 3.4718 1.0946 2.1667 3.9434 2.1667 3.7882 3.7882 1.7570 2.4784 4.1720 2.4784 4.3082 4.3082 2.5012 4.9817 2.5012
H16 3.9434 2.1667 2.1667 1.0946 3.4718 3.4718 4.1720 2.4784 2.4784 1.7570 3.7882 3.7882 4.9817 2.5012 2.5012 4.3082 4.3082
H17 2.1667 2.1667 3.9434 3.4718 1.0946 3.4718 2.4784 2.4784 4.1720 3.7882 1.7570 3.7882 2.5012 2.5012 4.9817 4.3082 4.3082
H18 2.1667 3.9434 2.1667 3.4718 3.4718 1.0946 2.4784 4.1720 2.4784 3.7882 3.7882 1.7570 2.5012 4.9817 2.5012 4.3082 4.3082
Maximum atom distance is 4.9817Å 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 111.220 C1 C6 C3 111.220
C2 C4 C3 111.219 C4 C2 C5 111.220
C4 C3 C6 111.220 C5 C1 C6 111.219
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.071 C1 C5 H17 110.413
C1 C6 H12 109.071 C1 C6 H18 110.413
C2 C4 H10 109.071 C2 C4 H16 110.413
C2 C5 H11 109.071 C2 C5 H17 110.413
C3 C4 H10 109.071 C3 C4 H16 110.413
C3 C6 H12 109.071 C3 C6 H18 110.413
C4 C2 H8 109.071 C4 C2 H14 110.413
C4 C3 H9 109.071 C4 C3 H15 110.413
C5 C1 H7 109.071 C5 C1 H13 110.413
C5 C2 H8 109.071 C5 C2 H14 110.413
C6 C1 H7 109.071 C6 C1 H13 110.413
C6 C3 H9 109.071 C6 C3 H15 110.413
H7 C1 H13 106.523 H8 C2 H14 106.522
H9 C3 H15 106.522 H10 C4 H16 106.523
H11 C5 H17 106.522 H12 C6 H18 106.522

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