return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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 1.3116   1.3116 0.0000 0.0000
C2 0.0000 0.0000 -1.3116   -1.3116 0.0000 0.0000
C3 -0.0941 1.4631 0.7810   0.7810 -0.3886 1.4137
C4 1.3141 -0.6501 0.7810   0.7810 1.4186 -0.3703
C5 -1.2200 -0.8130 0.7810   0.7810 -1.0300 -1.0434
C6 0.0941 1.4631 -0.7810   -0.7810 -0.2043 1.4518
C7 -1.3141 -0.6501 -0.7810   -0.7810 -1.1552 -0.9028
C8 1.2200 -0.8130 -0.7810   -0.7810 1.3595 -0.5490
H9 0.0000 0.0000 2.4164   2.4164 0.0000 0.0000
H10 0.0000 0.0000 -2.4164   -2.4164 0.0000 0.0000
H11 0.6729 2.0920 1.2677   1.2677 0.2351 2.1850
H12 -1.0777 1.8872 1.0553   1.0553 -1.4377 1.6297
H13 1.4753 -1.6287 1.2677   1.2677 1.7747 -1.2961
H14 2.1733 -0.0103 1.0553   1.0553 2.1303 0.4302
H15 -2.1482 -0.4633 1.2677   1.2677 -2.0098 -0.8889
H16 -1.0955 -1.8770 1.0553   1.0553 -0.6925 -2.0600
H17 -0.6729 2.0920 -1.2677   -1.2677 -1.0828 1.9123
H18 1.0777 1.8872 -1.0553   -1.0553 0.6730 2.0665
H19 -1.4753 -1.6287 -1.2677   -1.2677 -1.1147 -1.8939
H20 -2.1733 -0.0103 -1.0553   -1.0553 -2.1261 -0.4504
H21 2.1482 -0.4633 -1.2677   -1.2677 2.1975 -0.0184
H22 1.0955 -1.8770 -1.0553   -1.0553 1.4531 -1.6161
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 2.6233 1.5592 1.5592 1.5592 2.5551 2.5551 2.5551 1.1047 3.7280 2.1980 2.1884 2.1980 2.1884 2.1980 2.1884 3.3886 3.2133 3.3886 3.2133 3.3886 3.2133
C2 2.6233 2.5551 2.5551 2.5551 1.5592 1.5592 1.5592 3.7280 1.1047 3.3886 3.2133 3.3886 3.2133 3.3886 3.2133 2.1980 2.1884 2.1980 2.1884 2.1980 2.1884
C3 1.5592 2.5551 2.5394 2.5394 1.5733 2.8972 3.0574 2.1963 3.5175 1.1049 1.1057 3.5014 2.7179 2.8578 3.4977 2.2199 2.2192 3.9578 3.1410 3.5967 3.9929
C4 1.5592 2.5551 2.5394 2.5394 2.8972 3.0574 1.5733 2.1963 3.5175 2.8578 3.4977 1.1048 1.1057 3.5014 2.7179 3.9578 3.1410 3.5967 3.9929 2.2199 2.2192
C5 1.5592 2.5551 2.5394 2.5394 3.0574 1.5733 2.8972 2.1963 3.5175 3.5014 2.7179 2.8578 3.4977 1.1048 1.1057 3.5967 3.9929 2.2199 2.2192 3.9578 3.1410
C6 2.5551 1.5592 1.5733 2.8972 3.0574 2.5394 2.5394 3.5175 2.1963 2.2199 2.2192 3.9578 3.1410 3.5967 3.9929 1.1049 1.1057 3.5014 2.7179 2.8578 3.4977
C7 2.5551 1.5592 2.8972 3.0574 1.5733 2.5394 2.5394 3.5175 2.1963 3.9578 3.1410 3.5967 3.9929 2.2199 2.2192 2.8578 3.4977 1.1048 1.1057 3.5014 2.7179
C8 2.5551 1.5592 3.0574 1.5733 2.8972 2.5394 2.5394 3.5175 2.1963 3.5967 3.9929 2.2199 2.2192 3.9578 3.1410 3.5014 2.7179 2.8578 3.4977 1.1048 1.1057
H9 1.1047 3.7280 2.1963 2.1963 2.1963 3.5175 3.5175 3.5175 4.8327 2.4797 2.5643 2.4797 2.5643 2.4797 2.5643 4.2897 4.0958 4.2897 4.0958 4.2897 4.0958
H10 3.7280 1.1047 3.5175 3.5175 3.5175 2.1963 2.1963 2.1963 4.8327 4.2897 4.0958 4.2897 4.0958 4.2897 4.0958 2.4797 2.5643 2.4797 2.5643 2.4797 2.5643
H11 2.1980 3.3886 1.1049 2.8578 3.5014 2.2199 3.9578 3.5967 2.4797 4.2897 1.7753 3.8063 2.5915 3.8063 4.3503 2.8705 2.3669 4.9887 4.2328 3.8903 4.6182
H12 2.1884 3.2133 1.1057 3.4977 2.7179 2.2192 3.1410 3.9929 2.5643 4.0958 1.7753 4.3503 3.7642 2.5915 3.7642 2.3669 3.0167 4.2328 3.0423 4.6182 4.8319
H13 2.1980 3.3886 3.5014 1.1048 2.8578 3.9578 3.5967 2.2199 2.4797 4.2897 3.8063 4.3503 1.7753 3.8063 2.5915 4.9887 4.2328 3.8903 4.6182 2.8705 2.3669
H14 2.1884 3.2133 2.7179 1.1057 3.4977 3.1410 3.9929 2.2192 2.5643 4.0958 2.5915 3.7642 1.7753 4.3503 3.7642 4.2328 3.0423 4.6182 4.8319 2.3669 3.0167
H15 2.1980 3.3886 2.8578 3.5014 1.1048 3.5967 2.2199 3.9578 2.4797 4.2897 3.8063 2.5915 3.8063 4.3503 1.7753 3.8903 4.6182 2.8705 2.3669 4.9887 4.2328
H16 2.1884 3.2133 3.4977 2.7179 1.1057 3.9929 2.2192 3.1410 2.5643 4.0958 4.3503 3.7642 2.5915 3.7642 1.7753 4.6182 4.8319 2.3669 3.0167 4.2328 3.0423
H17 3.3886 2.1980 2.2199 3.9578 3.5967 1.1049 2.8578 3.5014 4.2897 2.4797 2.8705 2.3669 4.9887 4.2328 3.8903 4.6182 1.7753 3.8063 2.5915 3.8063 4.3503
H18 3.2133 2.1884 2.2192 3.1410 3.9929 1.1057 3.4977 2.7179 4.0958 2.5643 2.3669 3.0167 4.2328 3.0423 4.6182 4.8319 1.7753 4.3503 3.7642 2.5915 3.7642
H19 3.3886 2.1980 3.9578 3.5967 2.2199 3.5014 1.1048 2.8578 4.2897 2.4797 4.9887 4.2328 3.8903 4.6182 2.8705 2.3669 3.8063 4.3503 1.7753 3.8063 2.5915
H20 3.2133 2.1884 3.1410 3.9929 2.2192 2.7179 1.1057 3.4977 4.0958 2.5643 4.2328 3.0423 4.6182 4.8319 2.3669 3.0167 2.5915 3.7642 1.7753 4.3503 3.7642
H21 3.3886 2.1980 3.5967 2.2199 3.9578 2.8578 3.5014 1.1048 4.2897 2.4797 3.8903 4.6182 2.8705 2.3669 4.9887 4.2328 3.8063 2.5915 3.8063 4.3503 1.7753
H22 3.2133 2.1884 3.9929 2.2192 3.1410 3.4977 2.7179 1.1057 4.0958 2.5643 4.6182 4.8319 2.3669 3.0167 4.2328 3.0423 4.3503 3.7642 2.5915 3.7642 1.7753
Maximum atom distance is 4.9887Å 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 109.309 C1 C4 C8 109.309
C1 C5 C7 109.309 C2 C6 C3 109.309
C2 C7 C5 109.309 C2 C8 C4 109.309
C3 C1 C4 109.042 C3 C1 C5 109.042
C4 C1 C5 109.042 C6 C2 C7 109.042
C6 C2 C8 109.042 C7 C2 C8 109.042
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.019 C1 C3 H12 109.220
C1 C4 H13 110.019 C1 C4 H14 109.220
C1 C5 H15 110.019 C1 C5 H17 69.735
C2 C6 H17 110.019 C2 C6 H18 109.220
C2 C7 H19 110.019 C2 C7 H20 109.220
C2 C8 H21 110.019 C2 C8 H22 109.220
C3 C1 H9 109.897 C3 C6 H17 110.753
C3 C6 H18 110.652 C4 C1 H9 109.897
C4 C8 H21 110.753 C4 C8 H22 110.652
C5 C1 H9 109.897 C5 C7 H19 110.753
C5 C7 H20 110.652 C6 C2 H10 109.897
C6 C3 H11 110.753 C6 C3 H12 110.652
C7 C2 H10 109.897 C7 C5 H15 110.753
C7 C5 H16 110.652 C8 C2 H10 109.897
C8 C4 H13 110.753 C8 C4 H14 110.652
H11 C3 H12 106.852 H13 C4 H14 106.852
H15 C5 H16 106.852 H17 C6 H18 106.852
H19 C7 H20 106.852 H21 C8 H22 106.852

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