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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

PBE1PBE/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 1.2906   1.2906 0.0000 0.0000
C2 0.0000 0.0000 -1.2906   -1.2906 0.0000 0.0000
C3 -0.0520 1.4399 0.7717   0.7717 1.1730 0.8367
C4 1.2730 -0.6750 0.7717   0.7717 -1.3111 0.5975
C5 -1.2210 -0.7649 0.7717   0.7717 0.1382 -1.4342
C6 0.0520 1.4399 -0.7717   -0.7717 1.1096 0.9191
C7 -1.2730 -0.6750 -0.7717   -0.7717 0.2412 -1.4205
C8 1.2210 -0.7649 -0.7717   -0.7717 -1.3508 0.5014
H9 0.0000 0.0000 2.3865   2.3865 0.0000 0.0000
H10 0.0000 0.0000 -2.3865   -2.3865 0.0000 0.0000
H11 0.7595 2.0255 1.2171   1.2171 1.1424 1.8370
H12 -0.9857 1.9110 1.0991   1.0991 2.1157 0.3838
H13 1.3744 -1.6705 1.2171   1.2171 -2.1621 0.0709
H14 2.1478 -0.1018 1.0991   1.0991 -1.3902 1.6403
H15 -2.1339 -0.3550 1.2171   1.2171 1.0196 -1.9078
H16 -1.1621 -1.8091 1.0991   1.0991 -0.7254 -2.0241
H17 -0.7595 2.0255 -1.2171   -1.2171 2.0685 0.6330
H18 0.9857 1.9110 -1.0991   -1.0991 0.9137 1.9464
H19 -1.3744 -1.6705 -1.2171   -1.2171 -0.4861 -2.1079
H20 -2.1478 -0.1018 -1.0991   -1.0991 1.2288 -1.7645
H21 2.1339 -0.3550 -1.2171   -1.2171 -1.5825 1.4749
H22 1.1621 -1.8091 -1.0991   -1.0991 -2.1425 -0.1820
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 2.5812 1.5314 1.5314 1.5314 2.5158 2.5158 2.5158 1.0959 3.6771 2.1645 2.1587 2.1645 2.1587 2.1645 2.1587 3.3118 3.2146 3.3118 3.2146 3.3118 3.2146
C2 2.5812 2.5158 2.5158 2.5158 1.5314 1.5314 1.5314 3.6771 1.0959 3.3118 3.2146 3.3118 3.2146 3.3118 3.2146 2.1645 2.1587 2.1645 2.1587 2.1645 2.1587
C3 1.5314 2.5158 2.4956 2.4956 1.5469 2.8889 2.9772 2.1642 3.4713 1.0953 1.0959 3.4507 2.7061 2.7847 3.4490 2.1906 2.1905 3.9216 3.2046 3.4576 3.9408
C4 1.5314 2.5158 2.4956 2.4956 2.8889 2.9772 1.5469 2.1642 3.4713 2.7847 3.4490 1.0953 1.0959 3.4507 2.7061 3.9216 3.2046 3.4576 3.9408 2.1906 2.1905
C5 1.5314 2.5158 2.4956 2.4956 2.9772 1.5469 2.8889 2.1642 3.4713 3.4507 2.7061 2.7847 3.4490 1.0953 1.0959 3.4576 3.9408 2.1906 2.1905 3.9216 3.2046
C6 2.5158 1.5314 1.5469 2.8889 2.9772 2.4956 2.4956 3.4713 2.1642 2.1906 2.1905 3.9216 3.2046 3.4576 3.9408 1.0953 1.0959 3.4507 2.7061 2.7847 3.4490
C7 2.5158 1.5314 2.8889 2.9772 1.5469 2.4956 2.4956 3.4713 2.1642 3.9216 3.2046 3.4576 3.9408 2.1906 2.1905 2.7847 3.4490 1.0953 1.0959 3.4507 2.7061
C8 2.5158 1.5314 2.9772 1.5469 2.8889 2.4956 2.4956 3.4713 2.1642 3.4576 3.9408 2.1906 2.1905 3.9216 3.2046 3.4507 2.7061 2.7847 3.4490 1.0953 1.0959
H9 1.0959 3.6771 2.1642 2.1642 2.1642 3.4713 3.4713 3.4713 4.7730 2.4591 2.5062 2.4591 2.5062 2.4591 2.5062 4.2030 4.0954 4.2030 4.0954 4.2030 4.0954
H10 3.6771 1.0959 3.4713 3.4713 3.4713 2.1642 2.1642 2.1642 4.7730 4.2030 4.0954 4.2030 4.0954 4.2030 4.0954 2.4591 2.5062 2.4591 2.5062 2.4591 2.5062
H11 2.1645 3.3118 1.0953 2.7847 3.4507 2.1906 3.9216 3.4576 2.4591 4.2030 1.7529 3.7468 2.5430 3.7468 4.2908 2.8692 2.3300 4.9132 4.2828 3.6717 4.4979
H12 2.1587 3.2146 1.0959 3.4490 2.7061 2.1905 3.2046 3.9408 2.5062 4.0954 1.7529 4.2908 3.7243 2.5430 3.7243 2.3300 2.9527 4.2828 3.1990 4.4979 4.8253
H13 2.1645 3.3118 3.4507 1.0953 2.7847 3.9216 3.4576 2.1906 2.4591 4.2030 3.7468 4.2908 1.7529 3.7468 2.5430 4.9132 4.2828 3.6717 4.4979 2.8692 2.3300
H14 2.1587 3.2146 2.7061 1.0959 3.4490 3.2046 3.9408 2.1905 2.5062 4.0954 2.5430 3.7243 1.7529 4.2908 3.7243 4.2828 3.1990 4.4979 4.8253 2.3300 2.9527
H15 2.1645 3.3118 2.7847 3.4507 1.0953 3.4576 2.1906 3.9216 2.4591 4.2030 3.7468 2.5430 3.7468 4.2908 1.7529 3.6717 4.4979 2.8692 2.3300 4.9132 4.2828
H16 2.1587 3.2146 3.4490 2.7061 1.0959 3.9408 2.1905 3.2046 2.5062 4.0954 4.2908 3.7243 2.5430 3.7243 1.7529 4.4979 4.8253 2.3300 2.9527 4.2828 3.1990
H17 3.3118 2.1645 2.1906 3.9216 3.4576 1.0953 2.7847 3.4507 4.2030 2.4591 2.8692 2.3300 4.9132 4.2828 3.6717 4.4979 1.7529 3.7468 2.5430 3.7468 4.2908
H18 3.2146 2.1587 2.1905 3.2046 3.9408 1.0959 3.4490 2.7061 4.0954 2.5062 2.3300 2.9527 4.2828 3.1990 4.4979 4.8253 1.7529 4.2908 3.7243 2.5430 3.7243
H19 3.3118 2.1645 3.9216 3.4576 2.1906 3.4507 1.0953 2.7847 4.2030 2.4591 4.9132 4.2828 3.6717 4.4979 2.8692 2.3300 3.7468 4.2908 1.7529 3.7468 2.5430
H20 3.2146 2.1587 3.2046 3.9408 2.1905 2.7061 1.0959 3.4490 4.0954 2.5062 4.2828 3.1990 4.4979 4.8253 2.3300 2.9527 2.5430 3.7243 1.7529 4.2908 3.7243
H21 3.3118 2.1645 3.4576 2.1906 3.9216 2.7847 3.4507 1.0953 4.2030 2.4591 3.6717 4.4979 2.8692 2.3300 4.9132 4.2828 3.7468 2.5430 3.7468 4.2908 1.7529
H22 3.2146 2.1587 3.9408 2.1905 3.2046 3.4490 2.7061 1.0959 4.0954 2.5062 4.4979 4.8253 2.3300 2.9527 4.2828 3.1990 4.2908 3.7243 2.5430 3.7243 1.7529
Maximum atom distance is 4.9132Å 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 109.621 C1 C4 C8 109.621
C1 C5 C7 109.621 C2 C6 C3 109.621
C2 C7 C5 109.621 C2 C8 C4 109.621
C3 C1 C4 109.134 C3 C1 C5 109.134
C4 C1 C5 109.134 C6 C2 C7 109.134
C6 C2 C8 109.134 C7 C2 C8 109.134
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.863 C1 C3 H12 109.379
C1 C4 H13 109.863 C1 C4 H14 109.379
C1 C5 H15 109.863 C1 C5 H17 71.660
C2 C6 H17 109.863 C2 C6 H18 109.379
C2 C7 H19 109.863 C2 C7 H20 109.379
C2 C8 H21 109.863 C2 C8 H22 109.379
C3 C1 H9 109.806 C3 C6 H17 110.852
C3 C6 H18 110.812 C4 C1 H9 109.806
C4 C8 H21 110.852 C4 C8 H22 110.812
C5 C1 H9 109.806 C5 C7 H19 110.852
C5 C7 H20 110.812 C6 C2 H10 109.806
C6 C3 H11 110.852 C6 C3 H12 110.812
C7 C2 H10 109.806 C7 C5 H15 110.852
C7 C5 H16 110.812 C8 C2 H10 109.806
C8 C4 H13 110.852 C8 C4 H14 110.812
H11 C3 H12 106.255 H13 C4 H14 106.255
H15 C5 H16 106.255 H17 C6 H18 106.255
H19 C7 H20 106.255 H21 C8 H22 106.255

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