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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

B3PW91/6-311G*


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2930   1.2930 0.0000 0.0000
C2 0.0000 0.0000 -1.2930   -1.2930 0.0000 0.0000
C3 -0.0427 1.4435 0.7739   0.7739 -0.9436 1.0932
C4 1.2714 -0.6848 0.7739   0.7739 1.4185 0.2706
C5 -1.2287 -0.7587 0.7739   0.7739 -0.4749 -1.3638
C6 0.0427 1.4435 -0.7739   -0.7739 -0.8774 1.1470
C7 -1.2714 -0.6848 -0.7739   -0.7739 -0.5546 -1.3333
C8 1.2287 -0.7587 -0.7739   -0.7739 1.4320 0.1863
H9 0.0000 0.0000 2.3891   2.3891 0.0000 0.0000
H10 0.0000 0.0000 -2.3891   -2.3891 0.0000 0.0000
H11 0.7807 2.0197 1.2099   1.2099 -0.6681 2.0597
H12 -0.9668 1.9256 1.1126   1.1126 -1.9648 0.8844
H13 1.3588 -1.6860 1.2099   1.2099 2.1178 -0.4512
H14 2.1510 -0.1255 1.1126   1.1126 1.7483 1.2594
H15 -2.1395 -0.3337 1.2099   1.2099 -1.4497 -1.6085
H16 -1.1842 -1.8001 1.1126   1.1126 0.2165 -2.1438
H17 -0.7807 2.0197 -1.2099   -1.2099 -1.8798 1.0748
H18 0.9668 1.9256 -1.1126   -1.1126 -0.4644 2.1040
H19 -1.3588 -1.6860 -1.2099   -1.2099 0.0091 -2.1653
H20 -2.1510 -0.1255 -1.1126   -1.1126 -1.5900 -1.4542
H21 2.1395 -0.3337 -1.2099   -1.2099 1.8707 1.0906
H22 1.1842 -1.8001 -1.1126   -1.1126 2.0544 -0.6499
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 2.5861 1.5346 1.5346 1.5346 2.5215 2.5215 2.5215 1.0960 3.6821 2.1669 2.1622 2.1669 2.1622 2.1669 2.1622 3.3096 3.2295 3.3096 3.2295 3.3096 3.2295
C2 2.5861 2.5215 2.5215 2.5215 1.5346 1.5346 1.5346 3.6821 1.0960 3.3096 3.2295 3.3096 3.2295 3.3096 3.2295 2.1669 2.1622 2.1669 2.1622 2.1669 2.1622
C3 1.5346 2.5215 2.5012 2.5012 1.5502 2.9043 2.9769 2.1666 3.4770 1.0955 1.0960 3.4565 2.7182 2.7830 3.4552 2.1937 2.1933 3.9320 3.2351 3.4432 3.9478
C4 1.5346 2.5215 2.5012 2.5012 2.9043 2.9769 1.5502 2.1666 3.4770 2.7830 3.4552 1.0955 1.0960 3.4565 2.7182 3.9320 3.2351 3.4432 3.9478 2.1937 2.1933
C5 1.5346 2.5215 2.5012 2.5012 2.9769 1.5502 2.9043 2.1666 3.4770 3.4565 2.7182 2.7830 3.4552 1.0955 1.0960 3.4432 3.9478 2.1937 2.1933 3.9320 3.2351
C6 2.5215 1.5346 1.5502 2.9043 2.9769 2.5012 2.5012 3.4770 2.1666 2.1937 2.1933 3.9320 3.2351 3.4432 3.9478 1.0955 1.0960 3.4565 2.7182 2.7830 3.4552
C7 2.5215 1.5346 2.9043 2.9769 1.5502 2.5012 2.5012 3.4770 2.1666 3.9320 3.2351 3.4432 3.9478 2.1937 2.1933 2.7830 3.4552 1.0955 1.0960 3.4565 2.7182
C8 2.5215 1.5346 2.9769 1.5502 2.9043 2.5012 2.5012 3.4770 2.1666 3.4432 3.9478 2.1937 2.1933 3.9320 3.2351 3.4565 2.7182 2.7830 3.4552 1.0955 1.0960
H9 1.0960 3.6821 2.1666 2.1666 2.1666 3.4770 3.4770 3.4770 4.7781 2.4656 2.5044 2.4656 2.5044 2.4656 2.5044 4.2002 4.1115 4.2002 4.1115 4.2002 4.1115
H10 3.6821 1.0960 3.4770 3.4770 3.4770 2.1666 2.1666 2.1666 4.7781 4.2002 4.1115 4.2002 4.1115 4.2002 4.1115 2.4656 2.5044 2.4656 2.5044 2.4656 2.5044
H11 2.1669 3.3096 1.0955 2.7830 3.4565 2.1937 3.9320 3.4432 2.4656 4.2002 1.7528 3.7505 2.5474 3.7505 4.2966 2.8799 2.3319 4.9158 4.3118 3.6387 4.4886
H12 2.1622 3.2295 1.0960 3.4552 2.7182 2.1933 3.2351 3.9478 2.5044 4.1115 1.7528 4.2966 3.7320 2.5474 3.7320 2.3319 2.9480 4.3118 3.2498 4.4886 4.8435
H13 2.1669 3.3096 3.4565 1.0955 2.7830 3.9320 3.4432 2.1937 2.4656 4.2002 3.7505 4.2966 1.7528 3.7505 2.5474 4.9158 4.3118 3.6387 4.4886 2.8799 2.3319
H14 2.1622 3.2295 2.7182 1.0960 3.4552 3.2351 3.9478 2.1933 2.5044 4.1115 2.5474 3.7320 1.7528 4.2966 3.7320 4.3118 3.2498 4.4886 4.8435 2.3319 2.9480
H15 2.1669 3.3096 2.7830 3.4565 1.0955 3.4432 2.1937 3.9320 2.4656 4.2002 3.7505 2.5474 3.7505 4.2966 1.7528 3.6387 4.4886 2.8799 2.3319 4.9158 4.3118
H16 2.1622 3.2295 3.4552 2.7182 1.0960 3.9478 2.1933 3.2351 2.5044 4.1115 4.2966 3.7320 2.5474 3.7320 1.7528 4.4886 4.8435 2.3319 2.9480 4.3118 3.2498
H17 3.3096 2.1669 2.1937 3.9320 3.4432 1.0955 2.7830 3.4565 4.2002 2.4656 2.8799 2.3319 4.9158 4.3118 3.6387 4.4886 1.7528 3.7505 2.5474 3.7505 4.2966
H18 3.2295 2.1622 2.1933 3.2351 3.9478 1.0960 3.4552 2.7182 4.1115 2.5044 2.3319 2.9480 4.3118 3.2498 4.4886 4.8435 1.7528 4.2966 3.7320 2.5474 3.7320
H19 3.3096 2.1669 3.9320 3.4432 2.1937 3.4565 1.0955 2.7830 4.2002 2.4656 4.9158 4.3118 3.6387 4.4886 2.8799 2.3319 3.7505 4.2966 1.7528 3.7505 2.5474
H20 3.2295 2.1622 3.2351 3.9478 2.1933 2.7182 1.0960 3.4552 4.1115 2.5044 4.3118 3.2498 4.4886 4.8435 2.3319 2.9480 2.5474 3.7320 1.7528 4.2966 3.7320
H21 3.3096 2.1669 3.4432 2.1937 3.9320 2.7830 3.4565 1.0955 4.2002 2.4656 3.6387 4.4886 2.8799 2.3319 4.9158 4.3118 3.7505 2.5474 3.7505 4.2966 1.7528
H22 3.2295 2.1622 3.9478 2.1933 3.2351 3.4552 2.7182 1.0960 4.1115 2.5044 4.4886 4.8435 2.3319 2.9480 4.3118 3.2498 4.2966 3.7320 2.5474 3.7320 1.7528
Maximum atom distance is 4.9158Å 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 109.649 C1 C4 C8 109.649
C1 C5 C7 109.649 C2 C6 C3 109.649
C2 C7 C5 109.649 C2 C8 C4 109.649
C3 C1 C4 109.168 C3 C1 C5 109.168
C4 C1 C5 109.168 C6 C2 C7 109.168
C6 C2 C8 109.168 C7 C2 C8 109.168
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.831 C1 C3 H12 109.431
C1 C4 H13 109.831 C1 C4 H14 109.431
C1 C5 H15 109.830 C1 C5 H17 72.049
C2 C6 H17 109.831 C2 C6 H18 109.431
C2 C7 H19 109.831 C2 C7 H20 109.431
C2 C8 H21 109.830 C2 C8 H22 109.431
C3 C1 H9 109.773 C3 C6 H17 110.856
C3 C6 H18 110.793 C4 C1 H9 109.773
C4 C8 H21 110.856 C4 C8 H22 110.793
C5 C1 H9 109.773 C5 C7 H19 110.856
C5 C7 H20 110.793 C6 C2 H10 109.773
C6 C3 H11 110.856 C6 C3 H12 110.793
C7 C2 H10 109.773 C7 C5 H15 110.856
C7 C5 H16 110.793 C8 C2 H10 109.773
C8 C4 H13 110.856 C8 C4 H14 110.793
H11 C3 H12 106.223 H13 C4 H14 106.223
H15 C5 H16 106.223 H17 C6 H18 106.223
H19 C7 H20 106.223 H21 C8 H22 106.223

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