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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

QCISD/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 1.2956   -1.2956 -0.0000 0.0000
C2 0.0000 0.0000 -1.2956   1.2956 0.0000 -0.0000
C3 -0.1087 1.4401 0.7681   -0.7681 1.4401 -0.1087
C4 1.3015 -0.6259 0.7681   -0.7681 -0.6259 1.3015
C5 -1.1928 -0.8142 0.7681   -0.7681 -0.8142 -1.1928
C6 0.1087 1.4401 -0.7681   0.7681 1.4401 0.1087
C7 -1.3015 -0.6259 -0.7681   0.7681 -0.6259 -1.3015
C8 1.1928 -0.8142 -0.7681   0.7681 -0.8142 1.1928
H9 0.0000 0.0000 2.3890   -2.3889 -0.0000 0.0000
H10 0.0000 0.0000 -2.3890   2.3889 0.0000 -0.0000
H11 0.6259 2.0803 1.2630   -1.2630 2.0803 0.6259
H12 -1.0951 1.8420 1.0174   -1.0174 1.8420 -1.0951
H13 1.4887 -1.5822 1.2630   -1.2630 -1.5822 1.4887
H14 2.1428 0.0274 1.0174   -1.0174 0.0274 2.1428
H15 -2.1146 -0.4982 1.2630   -1.2630 -0.4982 -2.1145
H16 -1.0476 -1.8694 1.0174   -1.0174 -1.8694 -1.0476
H17 -0.6259 2.0803 -1.2630   1.2630 2.0803 -0.6259
H18 1.0951 1.8420 -1.0174   1.0174 1.8420 1.0951
H19 -1.4887 -1.5822 -1.2630   1.2630 -1.5822 -1.4887
H20 -2.1428 0.0274 -1.0174   1.0174 0.0274 -2.1428
H21 2.1146 -0.4982 -1.2630   1.2630 -0.4982 2.1145
H22 1.0476 -1.8694 -1.0174   1.0174 -1.8694 1.0476
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 2.5912 1.5375 1.5375 1.5375 2.5188 2.5188 2.5188 1.0933 3.6846 2.1727 2.1609 2.1727 2.1609 2.1727 2.1609 3.3565 3.1531 3.3565 3.1531 3.3565 3.1531
C2 2.5912 2.5188 2.5188 2.5188 1.5375 1.5375 1.5375 3.6846 1.0933 3.3565 3.1531 3.3565 3.1531 3.3565 3.1531 2.1727 2.1609 2.1727 2.1609 2.1727 2.1609
C3 1.5375 2.5188 2.5014 2.5014 1.5515 2.8374 3.0225 2.1709 3.4717 1.0929 1.0939 3.4541 2.6696 2.8329 3.4491 2.1915 2.1906 3.8940 3.0530 3.5812 3.9342
C4 1.5375 2.5188 2.5014 2.5014 2.8374 3.0225 1.5515 2.1709 3.4717 2.8329 3.4491 1.0929 1.0939 3.4541 2.6696 3.8940 3.0530 3.5812 3.9342 2.1915 2.1906
C5 1.5375 2.5188 2.5014 2.5014 3.0225 1.5515 2.8374 2.1709 3.4717 3.4541 2.6696 2.8329 3.4491 1.0929 1.0939 3.5812 3.9342 2.1915 2.1906 3.8940 3.0530
C6 2.5188 1.5375 1.5515 2.8374 3.0225 2.5014 2.5014 3.4717 2.1709 2.1915 2.1906 3.8940 3.0530 3.5812 3.9342 1.0929 1.0939 3.4541 2.6696 2.8329 3.4491
C7 2.5188 1.5375 2.8374 3.0225 1.5515 2.5014 2.5014 3.4717 2.1709 3.8940 3.0530 3.5812 3.9342 2.1915 2.1906 2.8329 3.4491 1.0929 1.0939 3.4541 2.6696
C8 2.5188 1.5375 3.0225 1.5515 2.8374 2.5014 2.5014 3.4717 2.1709 3.5812 3.9342 2.1915 2.1906 3.8940 3.0530 3.4541 2.6696 2.8329 3.4491 1.0929 1.0939
H9 1.0933 3.6846 2.1709 2.1709 2.1709 3.4717 3.4717 3.4717 4.7779 2.4469 2.5443 2.4469 2.5443 2.4469 2.5443 4.2492 4.0243 4.2492 4.0243 4.2492 4.0243
H10 3.6846 1.0933 3.4717 3.4717 3.4717 2.1709 2.1709 2.1709 4.7779 4.2492 4.0243 4.2492 4.0243 4.2492 4.0243 2.4469 2.5443 2.4469 2.5443 2.4469 2.5443
H11 2.1727 3.3565 1.0929 2.8329 3.4541 2.1915 3.8940 3.5812 2.4469 4.2492 1.7547 3.7628 2.5643 3.7628 4.2967 2.8191 2.3403 4.9260 4.1328 3.9045 4.5802
H12 2.1609 3.1531 1.0939 3.4491 2.6696 2.1906 3.0530 3.9342 2.5443 4.0243 1.7547 4.2967 3.7117 2.5643 3.7117 2.3403 2.9896 4.1328 2.9207 4.5802 4.7441
H13 2.1727 3.3565 3.4541 1.0929 2.8329 3.8940 3.5812 2.1915 2.4469 4.2492 3.7628 4.2967 1.7547 3.7628 2.5643 4.9260 4.1328 3.9045 4.5802 2.8191 2.3403
H14 2.1609 3.1531 2.6696 1.0939 3.4491 3.0530 3.9342 2.1906 2.5443 4.0243 2.5643 3.7117 1.7547 4.2967 3.7117 4.1328 2.9207 4.5802 4.7441 2.3403 2.9896
H15 2.1727 3.3565 2.8329 3.4541 1.0929 3.5812 2.1915 3.8940 2.4469 4.2492 3.7628 2.5643 3.7628 4.2967 1.7547 3.9045 4.5802 2.8191 2.3403 4.9260 4.1328
H16 2.1609 3.1531 3.4491 2.6696 1.0939 3.9342 2.1906 3.0530 2.5443 4.0243 4.2967 3.7117 2.5643 3.7117 1.7547 4.5802 4.7441 2.3403 2.9896 4.1328 2.9207
H17 3.3565 2.1727 2.1915 3.8940 3.5812 1.0929 2.8329 3.4541 4.2492 2.4469 2.8191 2.3403 4.9260 4.1328 3.9045 4.5802 1.7547 3.7628 2.5643 3.7628 4.2967
H18 3.1531 2.1609 2.1906 3.0530 3.9342 1.0939 3.4491 2.6696 4.0243 2.5443 2.3403 2.9896 4.1328 2.9207 4.5802 4.7441 1.7547 4.2967 3.7117 2.5643 3.7117
H19 3.3565 2.1727 3.8940 3.5812 2.1915 3.4541 1.0929 2.8329 4.2492 2.4469 4.9260 4.1328 3.9045 4.5802 2.8191 2.3403 3.7628 4.2967 1.7547 3.7628 2.5643
H20 3.1531 2.1609 3.0530 3.9342 2.1906 2.6696 1.0939 3.4491 4.0243 2.5443 4.1328 2.9207 4.5802 4.7441 2.3403 2.9896 2.5643 3.7117 1.7547 4.2967 3.7117
H21 3.3565 2.1727 3.5812 2.1915 3.8940 2.8329 3.4541 1.0929 4.2492 2.4469 3.9045 4.5802 2.8191 2.3403 4.9260 4.1328 3.7628 2.5643 3.7628 4.2967 1.7547
H22 3.1531 2.1609 3.9342 2.1906 3.0530 3.4491 2.6696 1.0939 4.0243 2.5443 4.5802 4.7441 2.3403 2.9896 4.1328 2.9207 4.2967 3.7117 2.5643 3.7117 1.7547
Maximum atom distance is 4.9260Å between atoms H11 and H19.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.257 C1 C4 C8 109.257
C1 C5 C7 109.257 C2 C6 C3 109.257
C2 C7 C5 109.257 C2 C8 C4 109.257
C3 C1 C4 108.869 C3 C1 C5 108.869
C4 C1 C5 108.869 C6 C2 C7 108.869
C6 C2 C8 108.869 C7 C2 C8 108.869
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.230 C1 C3 H12 109.249
C1 C4 H13 110.230 C1 C4 H14 109.249
C1 C5 H15 110.230 C1 C5 H17 69.130
C2 C6 H17 110.230 C2 C6 H18 109.249
C2 C7 H19 110.230 C2 C7 H20 109.249
C2 C8 H21 110.230 C2 C8 H22 109.249
C3 C1 H9 110.067 C3 C6 H17 110.741
C3 C6 H18 110.612 C4 C1 H9 110.067
C4 C8 H21 110.741 C4 C8 H22 110.612
C5 C1 H9 110.067 C5 C7 H19 110.741
C5 C7 H20 110.612 C6 C2 H10 110.067
C6 C3 H11 110.741 C6 C3 H12 110.612
C7 C2 H10 110.067 C7 C5 H15 110.741
C7 C5 H16 110.612 C8 C2 H10 110.067
C8 C4 H13 110.741 C8 C4 H14 110.612
H11 C3 H12 106.718 H13 C4 H14 106.718
H15 C5 H16 106.718 H17 C6 H18 106.718
H19 C7 H20 106.718 H21 C8 H22 106.718

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