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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

MP2/Def2TZVPP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2884   1.2884 0.0000 -0.0000
C2 0.0000 0.0000 -1.2884   -1.2884 0.0000 0.0000
C3 -0.1072 1.4300 0.7653   0.7653 1.4300 -0.1072
C4 1.2920 -0.6222 0.7653   0.7653 -0.6222 1.2920
C5 -1.1848 -0.8078 0.7653   0.7653 -0.8078 -1.1848
C6 0.1072 1.4300 -0.7653   -0.7653 1.4300 0.1072
C7 -1.2920 -0.6222 -0.7653   -0.7653 -0.6222 -1.2920
C8 1.1848 -0.8078 -0.7653   -0.7653 -0.8078 1.1848
H9 0.0000 0.0000 2.3952   2.3952 0.0000 -0.0000
H10 0.0000 0.0000 -2.3952   -2.3952 0.0000 0.0000
H11 0.7330 2.0290 1.1703   1.1703 2.0290 0.7330
H12 -1.0430 1.9273 1.2020   1.2020 1.9273 -1.0430
H13 1.3907 -1.6493 1.1703   1.1703 -1.6493 1.3907
H14 2.1906 -0.0604 1.2020   1.2020 -0.0604 2.1906
H15 -2.1237 -0.3797 1.1703   1.1703 -0.3797 -2.1237
H16 -1.1476 -1.8669 1.2020   1.2020 -1.8669 -1.1476
H17 -0.7330 2.0290 -1.1703   -1.1703 2.0290 -0.7330
H18 1.0430 1.9273 -1.2020   -1.2020 1.9273 1.0430
H19 -1.3907 -1.6493 -1.1703   -1.1703 -1.6493 -1.3907
H20 -2.1906 -0.0604 -1.2020   -1.2020 -0.0604 -2.1906
H21 2.1237 -0.3797 -1.1703   -1.1703 -0.3797 2.1237
H22 1.1476 -1.8669 -1.2020   -1.2020 -1.8669 1.1476
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 2.5769 1.5264 1.5264 1.5264 2.5048 2.5048 2.5048 1.1068 3.6837 2.1606 2.1932 2.1606 2.1932 2.1606 2.1932 3.2710 3.3174 3.2710 3.3174 3.2710 3.3174
C2 2.5769 2.5048 2.5048 2.5048 1.5264 1.5264 1.5264 3.6837 1.1068 3.2710 3.3174 3.2710 3.3174 3.2710 3.3174 2.1606 2.1932 2.1606 2.1932 2.1606 2.1932
C3 1.5264 2.5048 2.4837 2.4837 1.5455 2.8209 3.0032 2.1709 3.4706 1.1085 1.1462 3.4481 2.7734 2.7396 3.4846 2.1206 2.3325 3.8569 3.2299 3.4638 4.0391
C4 1.5264 2.5048 2.4837 2.4837 2.8209 3.0032 1.5455 2.1709 3.4706 2.7396 3.4846 1.1085 1.1462 3.4481 2.7734 3.8569 3.2299 3.4638 4.0391 2.1206 2.3325
C5 1.5264 2.5048 2.4837 2.4837 3.0032 1.5455 2.8209 2.1709 3.4706 3.4481 2.7734 2.7396 3.4846 1.1085 1.1462 3.4638 4.0391 2.1206 2.3325 3.8569 3.2299
C6 2.5048 1.5264 1.5455 2.8209 3.0032 2.4837 2.4837 3.4706 2.1709 2.1206 2.3325 3.8569 3.2299 3.4638 4.0391 1.1085 1.1462 3.4481 2.7734 2.7396 3.4846
C7 2.5048 1.5264 2.8209 3.0032 1.5455 2.4837 2.4837 3.4706 2.1709 3.8569 3.2299 3.4638 4.0391 2.1206 2.3325 2.7396 3.4846 1.1085 1.1462 3.4481 2.7734
C8 2.5048 1.5264 3.0032 1.5455 2.8209 2.4837 2.4837 3.4706 2.1709 3.4638 4.0391 2.1206 2.3325 3.8569 3.2299 3.4481 2.7734 2.7396 3.4846 1.1085 1.1462
H9 1.1068 3.6837 2.1709 2.1709 2.1709 3.4706 3.4706 3.4706 4.7905 2.4809 2.4953 2.4809 2.4953 2.4809 2.4953 4.1674 4.2122 4.1674 4.2122 4.1674 4.2122
H10 3.6837 1.1068 3.4706 3.4706 3.4706 2.1709 2.1709 2.1709 4.7905 4.1674 4.2122 4.1674 4.2122 4.1674 4.2122 2.4809 2.4953 2.4809 2.4953 2.4809 2.4953
H11 2.1606 3.2710 1.1085 2.7396 3.4481 2.1206 3.8569 3.4638 2.4809 4.1674 1.7792 3.7367 2.5478 3.7367 4.3262 2.7618 2.3946 4.8496 4.3059 3.6351 4.5802
H12 2.1932 3.3174 1.1462 3.4846 2.7734 2.3325 3.2299 4.0391 2.4953 4.2122 1.7792 4.3262 3.7957 2.5478 3.7957 2.3946 3.1828 4.3059 3.3238 4.5802 4.9975
H13 2.1606 3.2710 3.4481 1.1085 2.7396 3.8569 3.4638 2.1206 2.4809 4.1674 3.7367 4.3262 1.7792 3.7367 2.5478 4.8496 4.3059 3.6351 4.5802 2.7618 2.3946
H14 2.1932 3.3174 2.7734 1.1462 3.4846 3.2299 4.0391 2.3325 2.4953 4.2122 2.5478 3.7957 1.7792 4.3262 3.7957 4.3059 3.3238 4.5802 4.9975 2.3946 3.1828
H15 2.1606 3.2710 2.7396 3.4481 1.1085 3.4638 2.1206 3.8569 2.4809 4.1674 3.7367 2.5478 3.7367 4.3262 1.7792 3.6351 4.5802 2.7618 2.3946 4.8496 4.3059
H16 2.1932 3.3174 3.4846 2.7734 1.1462 4.0391 2.3325 3.2299 2.4953 4.2122 4.3262 3.7957 2.5478 3.7957 1.7792 4.5802 4.9975 2.3946 3.1828 4.3059 3.3238
H17 3.2710 2.1606 2.1206 3.8569 3.4638 1.1085 2.7396 3.4481 4.1674 2.4809 2.7618 2.3946 4.8496 4.3059 3.6351 4.5802 1.7792 3.7367 2.5478 3.7367 4.3262
H18 3.3174 2.1932 2.3325 3.2299 4.0391 1.1462 3.4846 2.7734 4.2122 2.4953 2.3946 3.1828 4.3059 3.3238 4.5802 4.9975 1.7792 4.3262 3.7957 2.5478 3.7957
H19 3.2710 2.1606 3.8569 3.4638 2.1206 3.4481 1.1085 2.7396 4.1674 2.4809 4.8496 4.3059 3.6351 4.5802 2.7618 2.3946 3.7367 4.3262 1.7792 3.7367 2.5478
H20 3.3174 2.1932 3.2299 4.0391 2.3325 2.7734 1.1462 3.4846 4.2122 2.4953 4.3059 3.3238 4.5802 4.9975 2.3946 3.1828 2.5478 3.7957 1.7792 4.3262 3.7957
H21 3.2710 2.1606 3.4638 2.1206 3.8569 2.7396 3.4481 1.1085 4.1674 2.4809 3.6351 4.5802 2.7618 2.3946 4.8496 4.3059 3.7367 2.5478 3.7367 4.3262 1.7792
H22 3.3174 2.1932 4.0391 2.3325 3.2299 3.4846 2.7734 1.1462 4.2122 2.4953 4.5802 4.9975 2.3946 3.1828 4.3059 3.3238 4.3262 3.7957 2.5478 3.7957 1.7792
Maximum atom distance is 4.9975Å between atoms H12 and H22.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.250 C1 C4 C8 109.250
C1 C5 C7 109.250 C2 C6 C3 109.250
C2 C7 C5 109.250 C2 C8 C4 109.250
C3 C1 C4 108.893 C3 C1 C5 108.893
C4 C1 C5 108.893 C6 C2 C7 108.893
C6 C2 C8 108.893 C7 C2 C8 108.893
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.139 C1 C3 H12 109.466
C1 C4 H13 109.139 C1 C4 H14 109.466
C1 C5 H15 109.139 C1 C5 H17 69.932
C2 C6 H17 109.139 C2 C6 H18 109.466
C2 C7 H19 109.139 C2 C7 H20 109.466
C2 C8 H21 109.139 C2 C8 H22 109.466
C3 C1 H9 110.043 C3 C6 H17 104.875
C3 C6 H18 119.375 C4 C1 H9 110.043
C4 C8 H21 104.875 C4 C8 H22 119.375
C5 C1 H9 110.043 C5 C7 H19 104.875
C5 C7 H20 119.375 C6 C2 H10 110.043
C6 C3 H11 104.875 C6 C3 H12 119.375
C7 C2 H10 110.043 C7 C5 H15 104.875
C7 C5 H16 119.375 C8 C2 H10 110.043
C8 C4 H13 104.875 C8 C4 H14 119.375
H11 C3 H12 104.187 H13 C4 H14 104.187
H15 C5 H16 104.187 H17 C6 H18 104.187
H19 C7 H20 104.187 H21 C8 H22 104.187

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