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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

B3LYP/CEP-121G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3133   0.0000 -1.3133 0.0000
C2 0.0000 0.0000 -1.3133   0.0000 1.3133 0.0000
C3 -0.0223 1.4687 0.7877   1.4687 -0.7877 0.0223
C4 1.2831 -0.7150 0.7877   -0.7150 -0.7877 -1.2831
C5 -1.2608 -0.7537 0.7877   -0.7537 -0.7877 1.2608
C6 0.0223 1.4687 -0.7877   1.4687 0.7877 -0.0223
C7 -1.2831 -0.7150 -0.7877   -0.7150 0.7877 1.2831
C8 1.2608 -0.7537 -0.7877   -0.7537 0.7877 -1.2608
H9 0.0000 0.0000 2.4136   0.0000 -2.4136 0.0000
H10 0.0000 0.0000 -2.4136   0.0000 2.4136 0.0000
H11 0.8336 2.0226 1.2010   2.0226 -1.2010 -0.8336
H12 -0.9296 1.9744 1.1506   1.9744 -1.1506 0.9296
H13 1.3348 -1.7332 1.2010   -1.7332 -1.2010 -1.3348
H14 2.1747 -0.1822 1.1506   -0.1822 -1.1506 -2.1747
H15 -2.1684 -0.2894 1.2010   -0.2894 -1.2010 2.1684
H16 -1.2451 -1.7922 1.1506   -1.7922 -1.1506 1.2451
H17 -0.8336 2.0226 -1.2010   2.0226 1.2010 0.8336
H18 0.9296 1.9744 -1.1506   1.9744 1.1506 -0.9296
H19 -1.3348 -1.7332 -1.2010   -1.7332 1.2010 1.3348
H20 -2.1747 -0.1822 -1.1506   -0.1822 1.1506 2.1747
H21 2.1684 -0.2894 -1.2010   -0.2894 1.2010 -2.1684
H22 1.2451 -1.7922 -1.1506   -1.7922 1.1506 -1.2451
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 2.6266 1.5600 1.5600 1.5600 2.5636 2.5636 2.5636 1.1003 3.7269 2.1905 2.1884 2.1905 2.1884 2.1905 2.1884 3.3327 3.2914 3.3327 3.2914 3.3327 3.2914
C2 2.6266 2.5636 2.5636 2.5636 1.5600 1.5600 1.5600 3.7269 1.1003 3.3327 3.2914 3.3327 3.2914 3.3327 3.2914 2.1905 2.1884 2.1905 2.1884 2.1905 2.1884
C3 1.5600 2.5636 2.5441 2.5441 1.5761 2.9732 3.0112 2.1911 3.5222 1.1000 1.1003 3.5020 2.7720 2.8048 3.5015 2.2181 2.2179 3.9912 3.3340 3.4416 3.9996
C4 1.5600 2.5636 2.5441 2.5441 2.9732 3.0112 1.5761 2.1911 3.5222 2.8048 3.5015 1.1000 1.1003 3.5020 2.7720 3.9912 3.3340 3.4416 3.9996 2.2181 2.2179
C5 1.5600 2.5636 2.5441 2.5441 3.0112 1.5761 2.9732 2.1911 3.5222 3.5020 2.7720 2.8048 3.5015 1.1000 1.1003 3.4416 3.9996 2.2181 2.2179 3.9912 3.3340
C6 2.5636 1.5600 1.5761 2.9732 3.0112 2.5441 2.5441 3.5222 2.1911 2.2181 2.2179 3.9912 3.3340 3.4416 3.9996 1.1000 1.1003 3.5020 2.7720 2.8048 3.5015
C7 2.5636 1.5600 2.9732 3.0112 1.5761 2.5441 2.5441 3.5222 2.1911 3.9912 3.3340 3.4416 3.9996 2.2181 2.2179 2.8048 3.5015 1.1000 1.1003 3.5020 2.7720
C8 2.5636 1.5600 3.0112 1.5761 2.9732 2.5441 2.5441 3.5222 2.1911 3.4416 3.9996 2.2181 2.2179 3.9912 3.3340 3.5020 2.7720 2.8048 3.5015 1.1000 1.1003
H9 1.1003 3.7269 2.1911 2.1911 2.1911 3.5222 3.5222 3.5222 4.8272 2.5012 2.5214 2.5012 2.5214 2.5012 2.5214 4.2250 4.1793 4.2250 4.1793 4.2250 4.1793
H10 3.7269 1.1003 3.5222 3.5222 3.5222 2.1911 2.1911 2.1911 4.8272 4.2250 4.1793 4.2250 4.1793 4.2250 4.1793 2.5012 2.5214 2.5012 2.5214 2.5012 2.5214
H11 2.1905 3.3327 1.1000 2.8048 3.5020 2.2181 3.9912 3.4416 2.5012 4.2250 1.7645 3.7890 2.5811 3.7890 4.3447 2.9238 2.3541 4.9575 4.4091 3.5911 4.5002
H12 2.1884 3.2914 1.1003 3.5015 2.7720 2.2179 3.3340 3.9996 2.5214 4.1793 1.7645 4.3447 3.7799 2.5811 3.7799 2.3541 2.9584 4.4091 3.3907 4.5002 4.9206
H13 2.1905 3.3327 3.5020 1.1000 2.8048 3.9912 3.4416 2.2181 2.5012 4.2250 3.7890 4.3447 1.7645 3.7890 2.5811 4.9575 4.4091 3.5911 4.5002 2.9238 2.3541
H14 2.1884 3.2914 2.7720 1.1003 3.5015 3.3340 3.9996 2.2179 2.5214 4.1793 2.5811 3.7799 1.7645 4.3447 3.7799 4.4091 3.3907 4.5002 4.9206 2.3541 2.9584
H15 2.1905 3.3327 2.8048 3.5020 1.1000 3.4416 2.2181 3.9912 2.5012 4.2250 3.7890 2.5811 3.7890 4.3447 1.7645 3.5911 4.5002 2.9238 2.3541 4.9575 4.4091
H16 2.1884 3.2914 3.5015 2.7720 1.1003 3.9996 2.2179 3.3340 2.5214 4.1793 4.3447 3.7799 2.5811 3.7799 1.7645 4.5002 4.9206 2.3541 2.9584 4.4091 3.3907
H17 3.3327 2.1905 2.2181 3.9912 3.4416 1.1000 2.8048 3.5020 4.2250 2.5012 2.9238 2.3541 4.9575 4.4091 3.5911 4.5002 1.7645 3.7890 2.5811 3.7890 4.3447
H18 3.2914 2.1884 2.2179 3.3340 3.9996 1.1003 3.5015 2.7720 4.1793 2.5214 2.3541 2.9584 4.4091 3.3907 4.5002 4.9206 1.7645 4.3447 3.7799 2.5811 3.7799
H19 3.3327 2.1905 3.9912 3.4416 2.2181 3.5020 1.1000 2.8048 4.2250 2.5012 4.9575 4.4091 3.5911 4.5002 2.9238 2.3541 3.7890 4.3447 1.7645 3.7890 2.5811
H20 3.2914 2.1884 3.3340 3.9996 2.2179 2.7720 1.1003 3.5015 4.1793 2.5214 4.4091 3.3907 4.5002 4.9206 2.3541 2.9584 2.5811 3.7799 1.7645 4.3447 3.7799
H21 3.3327 2.1905 3.4416 2.2181 3.9912 2.8048 3.5020 1.1000 4.2250 2.5012 3.5911 4.5002 2.9238 2.3541 4.9575 4.4091 3.7890 2.5811 3.7890 4.3447 1.7645
H22 3.2914 2.1884 3.9996 2.2179 3.3340 3.5015 2.7720 1.1003 4.1793 2.5214 4.5002 4.9206 2.3541 2.9584 4.4091 3.3907 4.3447 3.7799 2.5811 3.7799 1.7645
Maximum atom distance is 4.9575Å 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 109.654 C1 C4 C8 109.654
C1 C5 C7 109.654 C2 C6 C3 109.654
C2 C7 C5 109.654 C2 C8 C4 109.654
C3 C1 C4 109.255 C3 C1 C5 109.255
C4 C1 C5 109.255 C6 C2 C7 109.255
C6 C2 C8 109.255 C7 C2 C8 109.255
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.655 C1 C3 H12 109.477
C1 C4 H13 109.655 C1 C4 H14 109.477
C1 C5 H15 109.655 C1 C5 H17 72.822
C2 C6 H17 109.655 C2 C6 H18 109.477
C2 C7 H19 109.655 C2 C7 H20 109.477
C2 C8 H21 109.655 C2 C8 H22 109.477
C3 C1 H9 109.687 C3 C6 H17 110.701
C3 C6 H18 110.672 C4 C1 H9 109.687
C4 C8 H21 110.701 C4 C8 H22 110.672
C5 C1 H9 109.687 C5 C7 H19 110.701
C5 C7 H20 110.672 C6 C2 H10 109.687
C6 C3 H11 110.701 C6 C3 H12 110.672
C7 C2 H10 109.687 C7 C5 H15 110.701
C7 C5 H16 110.672 C8 C2 H10 109.687
C8 C4 H13 110.701 C8 C4 H14 110.672
H11 C3 H12 106.632 H13 C4 H14 106.632
H15 C5 H16 106.632 H17 C6 H18 106.632
H19 C7 H20 106.632 H21 C8 H22 106.632

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