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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

B3LYP/6-31G


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -1.4721 0.2308   -1.4721 0.0000 0.2308
C2 -1.2749 0.7360 0.2308   0.7360 -1.2749 0.2308
C3 1.2749 0.7360 0.2308   0.7360 1.2749 0.2308
C4 0.0000 1.4721 -0.2308   1.4721 -0.0000 -0.2308
C5 -1.2749 -0.7360 -0.2308   -0.7360 -1.2749 -0.2308
C6 1.2749 -0.7360 -0.2308   -0.7360 1.2749 -0.2308
H7 0.0000 -1.5386 1.3299   -1.5386 0.0000 1.3299
H8 -1.3325 0.7693 1.3299   0.7693 -1.3325 1.3299
H9 1.3325 0.7693 1.3299   0.7693 1.3325 1.3299
H10 0.0000 1.5386 -1.3299   1.5386 -0.0000 -1.3299
H11 -1.3325 -0.7693 -1.3299   -0.7693 -1.3325 -1.3299
H12 1.3325 -0.7693 -1.3299   -0.7693 1.3325 -1.3299
H13 0.0000 -2.5034 -0.1464   -2.5034 -0.0000 -0.1464
H14 -2.1680 1.2517 -0.1464   1.2517 -2.1680 -0.1464
H15 2.1680 1.2517 -0.1464   1.2517 2.1680 -0.1464
H16 0.0000 2.5034 0.1464   2.5034 0.0000 0.1464
H17 -2.1680 -1.2517 0.1464   -1.2517 -2.1680 0.1464
H18 2.1680 -1.2517 0.1464   -1.2517 2.1680 0.1464
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.5497 2.5497 2.9801 1.5428 1.5428 1.1011 2.8297 2.8297 3.3912 2.1692 2.1692 1.0982 3.5017 3.5017 3.9764 2.1808 2.1808
C2 2.5497 2.5497 1.5428 1.5428 2.9801 2.8297 1.1011 2.8297 2.1692 2.1692 3.3912 3.5017 1.0982 3.5017 2.1808 2.1808 3.9764
C3 2.5497 2.5497 1.5428 2.9801 1.5428 2.8297 2.8297 1.1011 2.1692 3.3912 2.1692 3.5017 3.5017 1.0982 2.1808 3.9764 2.1808
C4 2.9801 1.5428 1.5428 2.5497 2.5497 3.3912 2.1692 2.1692 1.1011 2.8297 2.8297 3.9764 2.1808 2.1808 1.0982 3.5017 3.5017
C5 1.5428 1.5428 2.9801 2.5497 2.5497 2.1692 2.1692 3.3912 2.8297 1.1011 2.8297 2.1808 2.1808 3.9764 3.5017 1.0982 3.5017
C6 1.5428 2.9801 1.5428 2.5497 2.5497 2.1692 3.3912 2.1692 2.8297 2.8297 1.1011 2.1808 3.9764 2.1808 3.5017 3.5017 1.0982
H7 1.1011 2.8297 2.8297 3.3912 2.1692 2.1692 2.6650 2.6650 4.0674 3.0727 3.0727 1.7636 3.8296 3.8296 4.2117 2.4866 2.4866
H8 2.8297 1.1011 2.8297 2.1692 2.1692 3.3912 2.6650 2.6650 3.0727 3.0727 4.0674 3.8296 1.7636 3.8296 2.4866 2.4866 4.2117
H9 2.8297 2.8297 1.1011 2.1692 3.3912 2.1692 2.6650 2.6650 3.0727 4.0674 3.0727 3.8296 3.8296 1.7636 2.4866 4.2117 2.4866
H10 3.3912 2.1692 2.1692 1.1011 2.8297 2.8297 4.0674 3.0727 3.0727 2.6650 2.6650 4.2117 2.4866 2.4866 1.7636 3.8296 3.8296
H11 2.1692 2.1692 3.3912 2.8297 1.1011 2.8297 3.0727 3.0727 4.0674 2.6650 2.6650 2.4866 2.4866 4.2117 3.8296 1.7636 3.8296
H12 2.1692 3.3912 2.1692 2.8297 2.8297 1.1011 3.0727 4.0674 3.0727 2.6650 2.6650 2.4866 4.2117 2.4866 3.8296 3.8296 1.7636
H13 1.0982 3.5017 3.5017 3.9764 2.1808 2.1808 1.7636 3.8296 3.8296 4.2117 2.4866 2.4866 4.3361 4.3361 5.0154 2.5205 2.5205
H14 3.5017 1.0982 3.5017 2.1808 2.1808 3.9764 3.8296 1.7636 3.8296 2.4866 2.4866 4.2117 4.3361 4.3361 2.5205 2.5205 5.0154
H15 3.5017 3.5017 1.0982 2.1808 3.9764 2.1808 3.8296 3.8296 1.7636 2.4866 4.2117 2.4866 4.3361 4.3361 2.5205 5.0154 2.5205
H16 3.9764 2.1808 2.1808 1.0982 3.5017 3.5017 4.2117 2.4866 2.4866 1.7636 3.8296 3.8296 5.0154 2.5205 2.5205 4.3361 4.3361
H17 2.1808 2.1808 3.9764 3.5017 1.0982 3.5017 2.4866 2.4866 4.2117 3.8296 1.7636 3.8296 2.5205 2.5205 5.0154 4.3361 4.3361
H18 2.1808 3.9764 2.1808 3.5017 3.5017 1.0982 2.4866 4.2117 2.4866 3.8296 3.8296 1.7636 2.5205 5.0154 2.5205 4.3361 4.3361
Maximum atom distance is 5.0154Å 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 111.450 C1 C6 C3 111.450
C2 C4 C3 111.450 C4 C2 C5 111.450
C4 C3 C6 111.450 C5 C1 C6 111.450
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H11 109.118 C1 C5 H17 110.198
C1 C6 H12 109.118 C1 C6 H18 110.198
C2 C4 H10 109.118 C2 C4 H16 110.198
C2 C5 H11 109.119 C2 C5 H17 110.198
C3 C4 H10 109.118 C3 C4 H16 110.198
C3 C6 H12 109.119 C3 C6 H18 110.198
C4 C2 H8 109.118 C4 C2 H14 110.198
C4 C3 H9 109.118 C4 C3 H15 110.198
C5 C1 H7 109.118 C5 C1 H13 110.198
C5 C2 H8 109.119 C5 C2 H14 110.198
C6 C1 H7 109.118 C6 C1 H13 110.198
C6 C3 H9 109.119 C6 C3 H15 110.198
H7 C1 H13 106.627 H8 C2 H14 106.626
H9 C3 H15 106.626 H10 C4 H16 106.627
H11 C5 H17 106.626 H12 C6 H18 106.626

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