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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=FULL/6-31+G**


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4613 0.2273   -1.3267 0.6126 0.2273
C2 -1.2655 0.7307 0.2273   0.1328 -1.4553 0.2273
C3 1.2655 0.7307 0.2273   1.1939 0.8427 0.2273
C4 0.0000 1.4613 -0.2273   1.3267 -0.6126 -0.2273
C5 -1.2655 -0.7307 -0.2273   -1.1939 -0.8427 -0.2273
C6 1.2655 -0.7307 -0.2273   -0.1328 1.4553 -0.2273
H7 0.0000 -1.5287 1.3185   -1.3879 0.6409 1.3185
H8 -1.3239 0.7644 1.3185   0.1390 -1.5224 1.3185
H9 1.3239 0.7644 1.3185   1.2490 0.8815 1.3185
H10 0.0000 1.5287 -1.3185   1.3879 -0.6409 -1.3185
H11 -1.3239 -0.7644 -1.3185   -1.2490 -0.8815 -1.3185
H12 1.3239 -0.7644 -1.3185   -0.1390 1.5224 -1.3185
H13 0.0000 -2.4879 -0.1430   -2.2587 1.0429 -0.1430
H14 -2.1546 1.2439 -0.1430   0.2261 -2.4776 -0.1430
H15 2.1546 1.2439 -0.1430   2.0326 1.4346 -0.1430
H16 0.0000 2.4879 0.1430   2.2587 -1.0429 0.1430
H17 -2.1546 -1.2439 0.1430   -2.0326 -1.4346 0.1430
H18 2.1546 -1.2439 0.1430   -0.2261 2.4776 0.1430
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 2.9578 1.5304 1.5304 1.0933 2.8102 2.8102 3.3660 2.1513 2.1513 1.0913 3.4782 3.4782 3.9501 2.1671 2.1671
C2 2.5311 2.5311 1.5304 1.5304 2.9578 2.8102 1.0933 2.8102 2.1513 2.1513 3.3660 3.4782 1.0913 3.4782 2.1671 2.1671 3.9501
C3 2.5311 2.5311 1.5304 2.9578 1.5304 2.8102 2.8102 1.0933 2.1513 3.3660 2.1513 3.4782 3.4782 1.0913 2.1671 3.9501 2.1671
C4 2.9578 1.5304 1.5304 2.5311 2.5311 3.3660 2.1513 2.1513 1.0933 2.8102 2.8102 3.9501 2.1671 2.1671 1.0913 3.4782 3.4782
C5 1.5304 1.5304 2.9578 2.5311 2.5311 2.1513 2.1513 3.3660 2.8102 1.0933 2.8102 2.1671 2.1671 3.9501 3.4782 1.0913 3.4782
C6 1.5304 2.9578 1.5304 2.5311 2.5311 2.1513 3.3660 2.1513 2.8102 2.8102 1.0933 2.1671 3.9501 2.1671 3.4782 3.4782 1.0913
H7 1.0933 2.8102 2.8102 3.3660 2.1513 2.1513 2.6478 2.6478 4.0376 3.0481 3.0481 1.7481 3.8034 3.8034 4.1851 2.4709 2.4709
H8 2.8102 1.0933 2.8102 2.1513 2.1513 3.3660 2.6478 2.6478 3.0481 3.0481 4.0376 3.8034 1.7481 3.8034 2.4709 2.4709 4.1851
H9 2.8102 2.8102 1.0933 2.1513 3.3660 2.1513 2.6478 2.6478 3.0481 4.0376 3.0481 3.8034 3.8034 1.7481 2.4709 4.1851 2.4709
H10 3.3660 2.1513 2.1513 1.0933 2.8102 2.8102 4.0376 3.0481 3.0481 2.6478 2.6478 4.1851 2.4709 2.4709 1.7481 3.8034 3.8034
H11 2.1513 2.1513 3.3660 2.8102 1.0933 2.8102 3.0481 3.0481 4.0376 2.6478 2.6478 2.4709 2.4709 4.1851 3.8034 1.7481 3.8034
H12 2.1513 3.3660 2.1513 2.8102 2.8102 1.0933 3.0481 4.0376 3.0481 2.6478 2.6478 2.4709 4.1851 2.4709 3.8034 3.8034 1.7481
H13 1.0913 3.4782 3.4782 3.9501 2.1671 2.1671 1.7481 3.8034 3.8034 4.1851 2.4709 2.4709 4.3091 4.3091 4.9840 2.5043 2.5043
H14 3.4782 1.0913 3.4782 2.1671 2.1671 3.9501 3.8034 1.7481 3.8034 2.4709 2.4709 4.1851 4.3091 4.3091 2.5043 2.5043 4.9840
H15 3.4782 3.4782 1.0913 2.1671 3.9501 2.1671 3.8034 3.8034 1.7481 2.4709 4.1851 2.4709 4.3091 4.3091 2.5043 4.9840 2.5043
H16 3.9501 2.1671 2.1671 1.0913 3.4782 3.4782 4.1851 2.4709 2.4709 1.7481 3.8034 3.8034 4.9840 2.5043 2.5043 4.3091 4.3091
H17 2.1671 2.1671 3.9501 3.4782 1.0913 3.4782 2.4709 2.4709 4.1851 3.8034 1.7481 3.8034 2.5043 2.5043 4.9840 4.3091 4.3091
H18 2.1671 3.9501 2.1671 3.4782 3.4782 1.0913 2.4709 4.1851 2.4709 3.8034 3.8034 1.7481 2.5043 4.9840 2.5043 4.3091 4.3091
Maximum atom distance is 4.9840Å 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 111.570 C1 C6 C3 111.570
C2 C4 C3 111.570 C4 C2 C5 111.570
C4 C3 C6 111.570 C5 C1 C6 111.570
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.021 C1 C5 H17 110.384
C1 C6 H12 109.021 C1 C6 H18 110.384
C2 C4 H10 109.021 C2 C4 H16 110.384
C2 C5 H11 109.021 C2 C5 H17 110.384
C3 C4 H10 109.021 C3 C4 H16 110.384
C3 C6 H12 109.021 C3 C6 H18 110.384
C4 C2 H8 109.021 C4 C2 H14 110.384
C4 C3 H9 109.021 C4 C3 H15 110.384
C5 C1 H7 109.021 C5 C1 H13 110.384
C5 C2 H8 109.021 C5 C2 H14 110.384
C6 C1 H7 109.021 C6 C1 H13 110.384
C6 C3 H9 109.021 C6 C3 H15 110.384
H7 C1 H13 106.300 H8 C2 H14 106.300
H9 C3 H15 106.300 H10 C4 H16 106.300
H11 C5 H17 106.300 H12 C6 H18 106.300

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