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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

B3PW91/6-31G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2940   0.0000 -1.2940 0.0000
C2 0.0000 0.0000 -1.2940   -0.0000 1.2940 -0.0000
C3 -0.0386 1.4454 0.7750   1.4454 -0.7750 -0.0386
C4 1.2711 -0.6893 0.7750   -0.6893 -0.7750 1.2711
C5 -1.2325 -0.7562 0.7750   -0.7562 -0.7750 -1.2325
C6 0.0386 1.4454 -0.7750   1.4454 0.7750 0.0386
C7 -1.2711 -0.6893 -0.7750   -0.6893 0.7750 -1.2711
C8 1.2325 -0.7562 -0.7750   -0.7562 0.7750 1.2325
H9 0.0000 0.0000 2.3909   0.0000 -2.3909 0.0000
H10 0.0000 0.0000 -2.3909   -0.0000 2.3909 -0.0000
H11 0.7916 2.0171 1.2062   2.0171 -1.2062 0.7916
H12 -0.9601 1.9314 1.1181   1.9314 -1.1181 -0.9601
H13 1.3510 -1.6941 1.2062   -1.6941 -1.2062 1.3510
H14 2.1527 -0.1342 1.1181   -0.1342 -1.1181 2.1527
H15 -2.1426 -0.3230 1.2062   -0.3230 -1.2062 -2.1426
H16 -1.1926 -1.7972 1.1181   -1.7972 -1.1181 -1.1926
H17 -0.7916 2.0171 -1.2062   2.0171 1.2062 -0.7916
H18 0.9601 1.9314 -1.1181   1.9314 1.1181 0.9601
H19 -1.3510 -1.6941 -1.2062   -1.6941 1.2062 -1.3510
H20 -2.1527 -0.1342 -1.1181   -0.1342 1.1181 -2.1527
H21 2.1426 -0.3230 -1.2062   -0.3230 1.2062 2.1426
H22 1.1926 -1.7972 -1.1181   -1.7972 1.1181 1.1926
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 2.5881 1.5363 1.5363 1.5363 2.5242 2.5242 2.5242 1.0969 3.6849 2.1686 2.1640 2.1686 2.1640 2.1686 2.1640 3.3086 3.2358 3.3086 3.2358 3.3086 3.2358
C2 2.5881 2.5242 2.5242 2.5242 1.5363 1.5363 1.5363 3.6849 1.0969 3.3086 3.2358 3.3086 3.2358 3.3086 3.2358 2.1686 2.1640 2.1686 2.1640 2.1686 2.1640
C3 1.5363 2.5242 2.5044 2.5044 1.5519 2.9117 2.9774 2.1684 3.4804 1.0964 1.0968 3.4603 2.7230 2.7821 3.4589 2.1952 2.1948 3.9375 3.2478 3.4366 3.9514
C4 1.5363 2.5242 2.5044 2.5044 2.9117 2.9774 1.5519 2.1684 3.4804 2.7821 3.4589 1.0964 1.0968 3.4603 2.7230 3.9375 3.2478 3.4366 3.9514 2.1952 2.1948
C5 1.5363 2.5242 2.5044 2.5044 2.9774 1.5519 2.9117 2.1684 3.4804 3.4603 2.7230 2.7821 3.4589 1.0964 1.0968 3.4366 3.9514 2.1952 2.1948 3.9375 3.2478
C6 2.5242 1.5363 1.5519 2.9117 2.9774 2.5044 2.5044 3.4804 2.1684 2.1952 2.1948 3.9375 3.2478 3.4366 3.9514 1.0964 1.0968 3.4603 2.7230 2.7821 3.4589
C7 2.5242 1.5363 2.9117 2.9774 1.5519 2.5044 2.5044 3.4804 2.1684 3.9375 3.2478 3.4366 3.9514 2.1952 2.1948 2.7821 3.4589 1.0964 1.0968 3.4603 2.7230
C8 2.5242 1.5363 2.9774 1.5519 2.9117 2.5044 2.5044 3.4804 2.1684 3.4366 3.9514 2.1952 2.1948 3.9375 3.2478 3.4603 2.7230 2.7821 3.4589 1.0964 1.0968
H9 1.0969 3.6849 2.1684 2.1684 2.1684 3.4804 3.4804 3.4804 4.7818 2.4695 2.5044 2.4695 2.5044 2.4695 2.5044 4.1993 4.1189 4.1993 4.1189 4.1993 4.1189
H10 3.6849 1.0969 3.4804 3.4804 3.4804 2.1684 2.1684 2.1684 4.7818 4.1993 4.1189 4.1993 4.1189 4.1993 4.1189 2.4695 2.5044 2.4695 2.5044 2.4695 2.5044
H11 2.1686 3.3086 1.0964 2.7821 3.4603 2.1952 3.9375 3.4366 2.4695 4.1993 1.7561 3.7531 2.5472 3.7531 4.3004 2.8856 2.3320 4.9177 4.3243 3.6223 4.4846
H12 2.1640 3.2358 1.0968 3.4589 2.7230 2.1948 3.2478 3.9514 2.5044 4.1189 1.7561 4.3004 3.7358 2.5472 3.7358 2.3320 2.9475 4.3243 3.2695 4.4846 4.8514
H13 2.1686 3.3086 3.4603 1.0964 2.7821 3.9375 3.4366 2.1952 2.4695 4.1993 3.7531 4.3004 1.7561 3.7531 2.5472 4.9177 4.3243 3.6223 4.4846 2.8856 2.3320
H14 2.1640 3.2358 2.7230 1.0968 3.4589 3.2478 3.9514 2.1948 2.5044 4.1189 2.5472 3.7358 1.7561 4.3004 3.7358 4.3243 3.2695 4.4846 4.8514 2.3320 2.9475
H15 2.1686 3.3086 2.7821 3.4603 1.0964 3.4366 2.1952 3.9375 2.4695 4.1993 3.7531 2.5472 3.7531 4.3004 1.7561 3.6223 4.4846 2.8856 2.3320 4.9177 4.3243
H16 2.1640 3.2358 3.4589 2.7230 1.0968 3.9514 2.1948 3.2478 2.5044 4.1189 4.3004 3.7358 2.5472 3.7358 1.7561 4.4846 4.8514 2.3320 2.9475 4.3243 3.2695
H17 3.3086 2.1686 2.1952 3.9375 3.4366 1.0964 2.7821 3.4603 4.1993 2.4695 2.8856 2.3320 4.9177 4.3243 3.6223 4.4846 1.7561 3.7531 2.5472 3.7531 4.3004
H18 3.2358 2.1640 2.1948 3.2478 3.9514 1.0968 3.4589 2.7230 4.1189 2.5044 2.3320 2.9475 4.3243 3.2695 4.4846 4.8514 1.7561 4.3004 3.7358 2.5472 3.7358
H19 3.3086 2.1686 3.9375 3.4366 2.1952 3.4603 1.0964 2.7821 4.1993 2.4695 4.9177 4.3243 3.6223 4.4846 2.8856 2.3320 3.7531 4.3004 1.7561 3.7531 2.5472
H20 3.2358 2.1640 3.2478 3.9514 2.1948 2.7230 1.0968 3.4589 4.1189 2.5044 4.3243 3.2695 4.4846 4.8514 2.3320 2.9475 2.5472 3.7358 1.7561 4.3004 3.7358
H21 3.3086 2.1686 3.4366 2.1952 3.9375 2.7821 3.4603 1.0964 4.1993 2.4695 3.6223 4.4846 2.8856 2.3320 4.9177 4.3243 3.7531 2.5472 3.7531 4.3004 1.7561
H22 3.2358 2.1640 3.9514 2.1948 3.2478 3.4589 2.7230 1.0968 4.1189 2.5044 4.4846 4.8514 2.3320 2.9475 4.3243 3.2695 4.3004 3.7358 2.5472 3.7358 1.7561
Maximum atom distance is 4.9177Å 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 109.645 C1 C4 C8 109.645
C1 C5 C7 109.645 C2 C6 C3 109.645
C2 C7 C5 109.645 C2 C8 C4 109.645
C3 C1 C4 109.194 C3 C1 C5 109.194
C4 C1 C5 109.194 C6 C2 C7 109.194
C6 C2 C8 109.194 C7 C2 C8 109.194
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.792 C1 C3 H12 109.406
C1 C4 H13 109.792 C1 C4 H14 109.406
C1 C5 H15 109.792 C1 C5 H17 72.223
C2 C6 H17 109.792 C2 C6 H18 109.406
C2 C7 H19 109.792 C2 C7 H20 109.406
C2 C8 H21 109.792 C2 C8 H22 109.406
C3 C1 H9 109.747 C3 C6 H17 110.803
C3 C6 H18 110.749 C4 C1 H9 109.747
C4 C8 H21 110.803 C4 C8 H22 110.749
C5 C1 H9 109.747 C5 C7 H19 110.803
C5 C7 H20 110.749 C6 C2 H10 109.747
C6 C3 H11 110.803 C6 C3 H12 110.749
C7 C2 H10 109.747 C7 C5 H15 110.803
C7 C5 H16 110.749 C8 C2 H10 109.747
C8 C4 H13 110.803 C8 C4 H14 110.749
H11 C3 H12 106.389 H13 C4 H14 106.389
H15 C5 H16 106.389 H17 C6 H18 106.389
H19 C7 H20 106.389 H21 C8 H22 106.389

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