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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/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2977   1.2977 0.0000 0.0000
C2 0.0000 0.0000 -1.2977   -1.2977 0.0000 0.0000
C3 -0.0578 1.4467 0.7766   0.7766 -1.0316 1.0159
C4 1.2817 -0.6733 0.7766   0.7766 1.3956 0.3854
C5 -1.2240 -0.7734 0.7766   0.7766 -0.3640 -1.4013
C6 0.0578 1.4467 -0.7766   -0.7766 -0.9473 1.0949
C7 -1.2817 -0.6733 -0.7766   -0.7766 -0.4746 -1.3678
C8 1.2240 -0.7734 -0.7766   -0.7766 1.4219 0.2729
H9 0.0000 0.0000 2.3955   2.3955 0.0000 0.0000
H10 0.0000 0.0000 -2.3955   -2.3955 0.0000 0.0000
H11 0.7579 2.0301 1.2222   1.2222 -0.8355 1.9994
H12 -1.0039 1.9056 1.0923   1.0923 -2.0357 0.7037
H13 1.3791 -1.6714 1.2222   1.2222 2.1493 -0.2761
H14 2.1523 -0.0834 1.0923   1.0923 1.6272 1.4112
H15 -2.1371 -0.3586 1.2222   1.2222 -1.3138 -1.7233
H16 -1.1484 -1.8222 1.0923   1.0923 0.4085 -2.1148
H17 -0.7579 2.0301 -1.2222   -1.2222 -1.9414 0.9626
H18 1.0039 1.9056 -1.0923   -1.0923 -0.5710 2.0768
H19 -1.3791 -1.6714 -1.2222   -1.2222 0.1370 -2.1626
H20 -2.1523 -0.0834 -1.0923   -1.0923 -1.5131 -1.5329
H21 2.1371 -0.3586 -1.2222   -1.2222 1.8044 1.2000
H22 1.1484 -1.8222 -1.0923   -1.0923 2.0841 -0.5439
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 2.5954 1.5387 1.5387 1.5387 2.5296 2.5296 2.5296 1.0978 3.6932 2.1683 2.1637 2.1683 2.1637 2.1683 2.1637 3.3235 3.2174 3.3235 3.2174 3.3235 3.2174
C2 2.5954 2.5296 2.5296 2.5296 1.5387 1.5387 1.5387 3.6932 1.0978 3.3235 3.2174 3.3235 3.2174 3.3235 3.2174 2.1683 2.1637 2.1683 2.1637 2.1683 2.1637
C3 1.5387 2.5296 2.5077 2.5077 1.5574 2.8990 2.9973 2.1719 3.4868 1.0974 1.0980 3.4620 2.7065 2.7895 3.4604 2.1967 2.1979 3.9323 3.1970 3.4744 3.9539
C4 1.5387 2.5296 2.5077 2.5077 2.8990 2.9973 1.5574 2.1719 3.4868 2.7895 3.4604 1.0974 1.0980 3.4620 2.7065 3.9323 3.1970 3.4744 3.9539 2.1967 2.1979
C5 1.5387 2.5296 2.5077 2.5077 2.9973 1.5574 2.8990 2.1719 3.4868 3.4620 2.7065 2.7895 3.4604 1.0974 1.0980 3.4744 3.9539 2.1967 2.1979 3.9323 3.1970
C6 2.5296 1.5387 1.5574 2.8990 2.9973 2.5077 2.5077 3.4868 2.1719 2.1967 2.1979 3.9323 3.1970 3.4744 3.9539 1.0974 1.0980 3.4620 2.7065 2.7895 3.4604
C7 2.5296 1.5387 2.8990 2.9973 1.5574 2.5077 2.5077 3.4868 2.1719 3.9323 3.1970 3.4744 3.9539 2.1967 2.1979 2.7895 3.4604 1.0974 1.0980 3.4620 2.7065
C8 2.5296 1.5387 2.9973 1.5574 2.8990 2.5077 2.5077 3.4868 2.1719 3.4744 3.9539 2.1967 2.1979 3.9323 3.1970 3.4620 2.7065 2.7895 3.4604 1.0974 1.0980
H9 1.0978 3.6932 2.1719 2.1719 2.1719 3.4868 3.4868 3.4868 4.7909 2.4642 2.5174 2.4642 2.5174 2.4642 2.5174 4.2170 4.0993 4.2170 4.0993 4.2170 4.0993
H10 3.6932 1.0978 3.4868 3.4868 3.4868 2.1719 2.1719 2.1719 4.7909 4.2170 4.0993 4.2170 4.0993 4.2170 4.0993 2.4642 2.5174 2.4642 2.5174 2.4642 2.5174
H11 2.1683 3.3235 1.0974 2.7895 3.4620 2.1967 3.9323 3.4744 2.4642 4.2170 1.7710 3.7532 2.5353 3.7532 4.3001 2.8762 2.3309 4.9237 4.2771 3.6855 4.5110
H12 2.1637 3.2174 1.0980 3.4604 2.7065 2.1979 3.1970 3.9539 2.5174 4.0993 1.7710 4.3001 3.7307 2.5353 3.7307 2.3309 2.9671 4.2771 3.1699 4.5110 4.8272
H13 2.1683 3.3235 3.4620 1.0974 2.7895 3.9323 3.4744 2.1967 2.4642 4.2170 3.7532 4.3001 1.7710 3.7532 2.5353 4.9237 4.2771 3.6855 4.5110 2.8762 2.3309
H14 2.1637 3.2174 2.7065 1.0980 3.4604 3.1970 3.9539 2.1979 2.5174 4.0993 2.5353 3.7307 1.7710 4.3001 3.7307 4.2771 3.1699 4.5110 4.8272 2.3309 2.9671
H15 2.1683 3.3235 2.7895 3.4620 1.0974 3.4744 2.1967 3.9323 2.4642 4.2170 3.7532 2.5353 3.7532 4.3001 1.7710 3.6855 4.5110 2.8762 2.3309 4.9237 4.2771
H16 2.1637 3.2174 3.4604 2.7065 1.0980 3.9539 2.1979 3.1970 2.5174 4.0993 4.3001 3.7307 2.5353 3.7307 1.7710 4.5110 4.8272 2.3309 2.9671 4.2771 3.1699
H17 3.3235 2.1683 2.1967 3.9323 3.4744 1.0974 2.7895 3.4620 4.2170 2.4642 2.8762 2.3309 4.9237 4.2771 3.6855 4.5110 1.7710 3.7532 2.5353 3.7532 4.3001
H18 3.2174 2.1637 2.1979 3.1970 3.9539 1.0980 3.4604 2.7065 4.0993 2.5174 2.3309 2.9671 4.2771 3.1699 4.5110 4.8272 1.7710 4.3001 3.7307 2.5353 3.7307
H19 3.3235 2.1683 3.9323 3.4744 2.1967 3.4620 1.0974 2.7895 4.2170 2.4642 4.9237 4.2771 3.6855 4.5110 2.8762 2.3309 3.7532 4.3001 1.7710 3.7532 2.5353
H20 3.2174 2.1637 3.1970 3.9539 2.1979 2.7065 1.0980 3.4604 4.0993 2.5174 4.2771 3.1699 4.5110 4.8272 2.3309 2.9671 2.5353 3.7307 1.7710 4.3001 3.7307
H21 3.3235 2.1683 3.4744 2.1967 3.9323 2.7895 3.4620 1.0974 4.2170 2.4642 3.6855 4.5110 2.8762 2.3309 4.9237 4.2771 3.7532 2.5353 3.7532 4.3001 1.7710
H22 3.2174 2.1637 3.9539 2.1979 3.1970 3.4604 2.7065 1.0980 4.0993 2.5174 4.5110 4.8272 2.3309 2.9671 4.2771 3.1699 4.3001 3.7307 2.5353 3.7307 1.7710
Maximum atom distance is 4.9237Å 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 109.570 C1 C4 C8 109.570
C1 C5 C7 109.570 C2 C6 C3 109.570
C2 C7 C5 109.570 C2 C8 C4 109.570
C3 C1 C4 109.144 C3 C1 C5 109.144
C4 C1 C5 109.144 C6 C2 C7 109.144
C6 C2 C8 109.144 C7 C2 C8 109.144
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.534 C1 C3 H12 109.146
C1 C4 H13 109.534 C1 C4 H14 109.146
C1 C5 H15 109.534 C1 C5 H17 71.495
C2 C6 H17 109.534 C2 C6 H18 109.146
C2 C7 H19 109.534 C2 C7 H20 109.146
C2 C8 H21 109.534 C2 C8 H22 109.146
C3 C1 H9 109.796 C3 C6 H17 110.475
C3 C6 H18 110.534 C4 C1 H9 109.796
C4 C8 H21 110.475 C4 C8 H22 110.534
C5 C1 H9 109.796 C5 C7 H19 110.475
C5 C7 H20 110.534 C6 C2 H10 109.796
C6 C3 H11 110.475 C6 C3 H12 110.534
C7 C2 H10 109.796 C7 C5 H15 110.475
C7 C5 H16 110.534 C8 C2 H10 109.796
C8 C4 H13 110.475 C8 C4 H14 110.534
H11 C3 H12 107.545 H13 C4 H14 107.545
H15 C5 H16 107.545 H17 C6 H18 107.545
H19 C7 H20 107.545 H21 C8 H22 107.545

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