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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

PBEPBE/6-31G


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4730 0.2325   0.0000 -1.4730 0.2325
C2 -1.2756 0.7365 0.2325   -1.2756 0.7365 0.2325
C3 1.2756 0.7365 0.2325   1.2756 0.7365 0.2325
C4 0.0000 1.4730 -0.2325   0.0000 1.4730 -0.2325
C5 -1.2756 -0.7365 -0.2325   -1.2756 -0.7365 -0.2325
C6 1.2756 -0.7365 -0.2325   1.2756 -0.7365 -0.2325
H7 0.0000 -1.5338 1.3405   0.0000 -1.5338 1.3405
H8 -1.3283 0.7669 1.3405   -1.3283 0.7669 1.3405
H9 1.3283 0.7669 1.3405   1.3283 0.7669 1.3405
H10 0.0000 1.5338 -1.3405   0.0000 1.5338 -1.3405
H11 -1.3283 -0.7669 -1.3405   -1.3283 -0.7669 -1.3405
H12 1.3283 -0.7669 -1.3405   1.3283 -0.7669 -1.3405
H13 0.0000 -2.5140 -0.1421   0.0000 -2.5140 -0.1421
H14 -2.1772 1.2570 -0.1421   -2.1772 1.2570 -0.1421
H15 2.1772 1.2570 -0.1421   2.1772 1.2570 -0.1421
H16 0.0000 2.5140 0.1421   0.0000 2.5140 0.1421
H17 -2.1772 -1.2570 0.1421   -2.1772 -1.2570 0.1421
H18 2.1772 -1.2570 0.1421   2.1772 -1.2570 0.1421
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5513 2.5513 2.9824 1.5446 1.5446 1.1096 2.8300 2.8300 3.3933 2.1765 2.1765 1.1064 3.5119 3.5119 3.9880 2.1898 2.1898
C2 2.5513 2.5513 1.5446 1.5446 2.9825 2.8300 1.1096 2.8300 2.1765 2.1765 3.3933 3.5119 1.1064 3.5119 2.1898 2.1898 3.9880
C3 2.5513 2.5513 1.5446 2.9825 1.5446 2.8300 2.8300 1.1096 2.1765 3.3933 2.1765 3.5119 3.5119 1.1064 2.1898 3.9880 2.1898
C4 2.9824 1.5446 1.5446 2.5513 2.5513 3.3933 2.1765 2.1765 1.1096 2.8300 2.8300 3.9880 2.1898 2.1898 1.1064 3.5119 3.5119
C5 1.5446 1.5446 2.9825 2.5513 2.5513 2.1765 2.1765 3.3933 2.8300 1.1096 2.8300 2.1898 2.1898 3.9880 3.5119 1.1064 3.5119
C6 1.5446 2.9825 1.5446 2.5513 2.5513 2.1765 3.3933 2.1765 2.8300 2.8300 1.1096 2.1898 3.9880 2.1898 3.5119 3.5119 1.1064
H7 1.1096 2.8300 2.8300 3.3933 2.1765 2.1765 2.6565 2.6565 4.0739 3.0886 3.0886 1.7773 3.8375 3.8375 4.2214 2.5006 2.5006
H8 2.8300 1.1096 2.8300 2.1765 2.1765 3.3933 2.6565 2.6565 3.0886 3.0886 4.0739 3.8375 1.7773 3.8375 2.5006 2.5006 4.2214
H9 2.8300 2.8300 1.1096 2.1765 3.3933 2.1765 2.6565 2.6565 3.0886 4.0739 3.0886 3.8375 3.8375 1.7773 2.5006 4.2214 2.5006
H10 3.3933 2.1765 2.1765 1.1096 2.8300 2.8300 4.0739 3.0886 3.0886 2.6565 2.6565 4.2214 2.5006 2.5006 1.7773 3.8375 3.8375
H11 2.1765 2.1765 3.3933 2.8300 1.1096 2.8300 3.0886 3.0886 4.0739 2.6565 2.6565 2.5006 2.5006 4.2214 3.8375 1.7773 3.8375
H12 2.1765 3.3933 2.1765 2.8300 2.8300 1.1096 3.0886 4.0739 3.0886 2.6565 2.6565 2.5006 4.2214 2.5006 3.8375 3.8375 1.7773
H13 1.1064 3.5119 3.5119 3.9880 2.1898 2.1898 1.7773 3.8375 3.8375 4.2214 2.5006 2.5006 4.3544 4.3544 5.0361 2.5300 2.5300
H14 3.5119 1.1064 3.5119 2.1898 2.1898 3.9880 3.8375 1.7773 3.8375 2.5006 2.5006 4.2214 4.3544 4.3544 2.5300 2.5300 5.0361
H15 3.5119 3.5119 1.1064 2.1898 3.9880 2.1898 3.8375 3.8375 1.7773 2.5006 4.2214 2.5006 4.3544 4.3544 2.5300 5.0361 2.5300
H16 3.9880 2.1898 2.1898 1.1064 3.5119 3.5119 4.2214 2.5006 2.5006 1.7773 3.8375 3.8375 5.0361 2.5300 2.5300 4.3544 4.3544
H17 2.1898 2.1898 3.9880 3.5119 1.1064 3.5119 2.5006 2.5006 4.2214 3.8375 1.7773 3.8375 2.5300 2.5300 5.0361 4.3544 4.3544
H18 2.1898 3.9880 2.1898 3.5119 3.5119 1.1064 2.5006 4.2214 2.5006 3.8375 3.8375 1.7773 2.5300 5.0361 2.5300 4.3544 4.3544
Maximum atom distance is 5.0361Å between atoms H14 and H18.
picture of Cyclohexane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C2 111.350 C1 C6 C3 111.350
C2 C4 C3 111.350 C4 C2 C5 111.350
C4 C3 C6 111.350 C5 C1 C6 111.350
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.068 C1 C5 H17 110.288
C1 C6 H12 109.068 C1 C6 H18 110.288
C2 C4 H10 109.068 C2 C4 H16 110.288
C2 C5 H11 109.068 C2 C5 H17 110.288
C3 C4 H10 109.068 C3 C4 H16 110.288
C3 C6 H12 109.068 C3 C6 H18 110.288
C4 C2 H8 109.068 C4 C2 H14 110.288
C4 C3 H9 109.068 C4 C3 H15 110.288
C5 C1 H7 109.068 C5 C1 H13 110.288
C5 C2 H8 109.068 C5 C2 H14 110.288
C6 C1 H7 109.068 C6 C1 H13 110.288
C6 C3 H9 109.068 C6 C3 H15 110.288
H7 C1 H13 106.649 H8 C2 H14 106.649
H9 C3 H15 106.649 H10 C4 H16 106.649
H11 C5 H17 106.649 H12 C6 H18 106.649

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