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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1' D3H

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

B3LYPultrafine/TZVP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2966   1.2966 0.0000 0.0000
C2 0.0000 0.0000 -1.2966   -1.2966 0.0000 0.0000
C3 -0.0146 1.4484 0.7778   0.7778 1.4484 -0.0146
C4 1.2617 -0.7116 0.7778   0.7778 -0.7116 1.2617
C5 -1.2471 -0.7368 0.7778   0.7778 -0.7368 -1.2471
C6 0.0146 1.4484 -0.7778   -0.7778 1.4484 0.0146
C7 -1.2617 -0.7116 -0.7778   -0.7778 -0.7116 -1.2617
C8 1.2471 -0.7368 -0.7778   -0.7778 -0.7368 1.2471
H9 0.0000 0.0000 2.3899   2.3899 0.0000 0.0000
H10 0.0000 0.0000 -2.3899   -2.3899 0.0000 0.0000
H11 0.8441 1.9922 1.1804   1.1804 1.9922 0.8441
H12 -0.9071 1.9605 1.1475   1.1475 1.9605 -0.9071
H13 1.3033 -1.7271 1.1804   1.1804 -1.7271 1.3033
H14 2.1514 -0.1947 1.1475   1.1475 -0.1947 2.1514
H15 -2.1474 -0.2651 1.1804   1.1804 -0.2651 -2.1474
H16 -1.2443 -1.7658 1.1475   1.1475 -1.7658 -1.2443
H17 -0.8441 1.9922 -1.1804   -1.1804 1.9922 -0.8441
H18 0.9071 1.9605 -1.1475   -1.1475 1.9605 0.9071
H19 -1.3033 -1.7271 -1.1804   -1.1804 -1.7271 -1.3033
H20 -2.1514 -0.1947 -1.1475   -1.1475 -0.1947 -2.1514
H21 2.1474 -0.2651 -1.1804   -1.1804 -0.2651 2.1474
H22 1.2443 -1.7658 -1.1475   -1.1475 -1.7658 1.2443
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22
C1 2.5932 1.5386 1.5386 1.5386 2.5301 2.5301 2.5301 1.0933 3.6866 2.1668 2.1653 2.1668 2.1653 2.1668 2.1653 3.2889 3.2619 3.2889 3.2619 3.2889 3.2619
C2 2.5932 2.5301 2.5301 2.5301 1.5386 1.5386 1.5386 3.6866 1.0933 3.2889 3.2619 3.2889 3.2619 3.2889 3.2619 2.1668 2.1653 2.1668 2.1653 2.1668 2.1653
C3 1.5386 2.5301 2.5089 2.5089 1.5558 2.9395 2.9643 2.1673 3.4832 1.0932 1.0934 3.4616 2.7437 2.7653 3.4612 2.1950 2.1951 3.9471 3.3125 3.3830 3.9526
C4 1.5386 2.5301 2.5089 2.5089 2.9395 2.9643 1.5558 2.1673 3.4832 2.7653 3.4612 1.0932 1.0934 3.4616 2.7437 3.9471 3.3125 3.3830 3.9526 2.1950 2.1951
C5 1.5386 2.5301 2.5089 2.5089 2.9643 1.5558 2.9395 2.1673 3.4832 3.4616 2.7437 2.7653 3.4612 1.0932 1.0934 3.3830 3.9526 2.1950 2.1951 3.9471 3.3125
C6 2.5301 1.5386 1.5558 2.9395 2.9643 2.5089 2.5089 3.4832 2.1673 2.1950 2.1951 3.9471 3.3125 3.3830 3.9526 1.0932 1.0934 3.4616 2.7437 2.7653 3.4612
C7 2.5301 1.5386 2.9395 2.9643 1.5558 2.5089 2.5089 3.4832 2.1673 3.9471 3.3125 3.3830 3.9526 2.1950 2.1951 2.7653 3.4612 1.0932 1.0934 3.4616 2.7437
C8 2.5301 1.5386 2.9643 1.5558 2.9395 2.5089 2.5089 3.4832 2.1673 3.3830 3.9526 2.1950 2.1951 3.9471 3.3125 3.4616 2.7437 2.7653 3.4612 1.0932 1.0934
H9 1.0933 3.6866 2.1673 2.1673 2.1673 3.4832 3.4832 3.4832 4.7799 2.4788 2.4920 2.4788 2.4920 2.4788 2.4920 4.1748 4.1449 4.1748 4.1449 4.1748 4.1449
H10 3.6866 1.0933 3.4832 3.4832 3.4832 2.1673 2.1673 2.1673 4.7799 4.1748 4.1449 4.1748 4.1449 4.1748 4.1449 2.4788 2.4920 2.4788 2.4920 2.4788 2.4920
H11 2.1668 3.2889 1.0932 2.7653 3.4616 2.1950 3.9471 3.3830 2.4788 4.1748 1.7518 3.7476 2.5481 3.7476 4.2995 2.9023 2.3290 4.9008 4.3789 3.5167 4.4387
H12 2.1653 3.2619 1.0934 3.4612 2.7437 2.1951 3.3125 3.9526 2.4920 4.1449 1.7518 4.2995 3.7415 2.5481 3.7415 2.3290 2.9255 4.3789 3.3853 4.4387 4.8766
H13 2.1668 3.2889 3.4616 1.0932 2.7653 3.9471 3.3830 2.1950 2.4788 4.1748 3.7476 4.2995 1.7518 3.7476 2.5481 4.9008 4.3789 3.5167 4.4387 2.9023 2.3290
H14 2.1653 3.2619 2.7437 1.0934 3.4612 3.3125 3.9526 2.1951 2.4920 4.1449 2.5481 3.7415 1.7518 4.2995 3.7415 4.3789 3.3853 4.4387 4.8766 2.3290 2.9255
H15 2.1668 3.2889 2.7653 3.4616 1.0932 3.3830 2.1950 3.9471 2.4788 4.1748 3.7476 2.5481 3.7476 4.2995 1.7518 3.5167 4.4387 2.9023 2.3290 4.9008 4.3789
H16 2.1653 3.2619 3.4612 2.7437 1.0934 3.9526 2.1951 3.3125 2.4920 4.1449 4.2995 3.7415 2.5481 3.7415 1.7518 4.4387 4.8766 2.3290 2.9255 4.3789 3.3853
H17 3.2889 2.1668 2.1950 3.9471 3.3830 1.0932 2.7653 3.4616 4.1748 2.4788 2.9023 2.3290 4.9008 4.3789 3.5167 4.4387 1.7518 3.7476 2.5481 3.7476 4.2995
H18 3.2619 2.1653 2.1951 3.3125 3.9526 1.0934 3.4612 2.7437 4.1449 2.4920 2.3290 2.9255 4.3789 3.3853 4.4387 4.8766 1.7518 4.2995 3.7415 2.5481 3.7415
H19 3.2889 2.1668 3.9471 3.3830 2.1950 3.4616 1.0932 2.7653 4.1748 2.4788 4.9008 4.3789 3.5167 4.4387 2.9023 2.3290 3.7476 4.2995 1.7518 3.7476 2.5481
H20 3.2619 2.1653 3.3125 3.9526 2.1951 2.7437 1.0934 3.4612 4.1449 2.4920 4.3789 3.3853 4.4387 4.8766 2.3290 2.9255 2.5481 3.7415 1.7518 4.2995 3.7415
H21 3.2889 2.1668 3.3830 2.1950 3.9471 2.7653 3.4616 1.0932 4.1748 2.4788 3.5167 4.4387 2.9023 2.3290 4.9008 4.3789 3.7476 2.5481 3.7476 4.2995 1.7518
H22 3.2619 2.1653 3.9526 2.1951 3.3125 3.4612 2.7437 1.0934 4.1449 2.4920 4.4387 4.8766 2.3290 2.9255 4.3789 3.3853 4.2995 3.7415 2.5481 3.7415 1.7518
Maximum atom distance is 4.9008Å between atoms H15 and H21.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.693 C1 C4 C8 109.693
C1 C5 C7 109.693 C2 C6 C3 109.693
C2 C7 C5 109.693 C2 C8 C4 109.693
C3 C1 C4 109.234 C3 C1 C5 109.234
C4 C1 C5 109.234 C6 C2 C7 109.234
C6 C2 C8 109.234 C7 C2 C8 109.234
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.673 C1 C3 H12 109.547
C1 C4 H13 109.673 C1 C4 H14 109.547
C1 C5 H15 109.673 C1 C5 H17 73.280
C2 C6 H17 109.673 C2 C6 H18 109.547
C2 C7 H19 109.673 C2 C7 H20 109.547
C2 C8 H21 109.673 C2 C8 H22 109.547
C3 C1 H9 109.707 C3 C6 H17 110.701
C3 C6 H18 110.694 C4 C1 H9 109.707
C4 C8 H21 110.701 C4 C8 H22 110.694
C5 C1 H9 109.707 C5 C7 H19 110.701
C5 C7 H20 110.694 C6 C2 H10 109.707
C6 C3 H11 110.701 C6 C3 H12 110.694
C7 C2 H10 109.707 C7 C5 H15 110.701
C7 C5 H16 110.694 C8 C2 H10 109.707
C8 C4 H13 110.701 C8 C4 H14 110.694
H11 C3 H12 106.478 H13 C4 H14 106.478
H15 C5 H16 106.478 H17 C6 H18 106.478
H19 C7 H20 106.478 H21 C8 H22 106.478

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