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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

BLYP/6-31+G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3104   1.3104 0.0000 0.0000
C2 0.0000 0.0000 -1.3104   -1.3104 0.0000 0.0000
C3 -0.0223 1.4643 0.7861   0.7861 1.3731 0.5094
C4 1.2793 -0.7129 0.7861   0.7861 -1.1277 0.9344
C5 -1.2570 -0.7514 0.7861   0.7861 -0.2454 -1.4438
C6 0.0223 1.4643 -0.7861   -0.7861 1.3569 0.5509
C7 -1.2793 -0.7129 -0.7861   -0.7861 -0.2014 -1.4506
C8 1.2570 -0.7514 -0.7861   -0.7861 -1.1555 0.8997
H9 0.0000 0.0000 2.4148   2.4148 0.0000 0.0000
H10 0.0000 0.0000 -2.4148   -2.4148 0.0000 0.0000
H11 0.8355 2.0216 1.2014   1.2014 1.5820 1.5107
H12 -0.9324 1.9724 1.1506   1.1506 2.1762 -0.1551
H13 1.3330 -1.7344 1.2014   1.2014 -2.0993 0.6147
H14 2.1743 -0.1787 1.1506   1.1506 -0.9538 1.9622
H15 -2.1685 -0.2872 1.2014   1.2014 0.5173 -2.1254
H16 -1.2420 -1.7937 1.1506   1.1506 -1.2224 -1.8071
H17 -0.8355 2.0216 -1.2014   -1.2014 2.1870 -0.0470
H18 0.9324 1.9724 -1.1506   -1.1506 1.5011 1.5832
H19 -1.3330 -1.7344 -1.2014   -1.2014 -1.1342 -1.8705
H20 -2.1743 -0.1787 -1.1506   -1.1506 0.6206 -2.0916
H21 2.1685 -0.2872 -1.2014   -1.2014 -1.0528 1.9175
H22 1.2420 -1.7937 -1.1506   -1.1506 -2.1216 0.5083
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 2.6209 1.5555 1.5555 1.5555 2.5574 2.5574 2.5574 1.1043 3.7252 2.1902 2.1875 2.1902 2.1875 2.1902 2.1875 3.3308 3.2888 3.3308 3.2888 3.3308 3.2888
C2 2.6209 2.5574 2.5574 2.5574 1.5555 1.5555 1.5555 3.7252 1.1043 3.3308 3.2888 3.3308 3.2888 3.3308 3.2888 2.1902 2.1875 2.1902 2.1875 2.1902 2.1875
C3 1.5555 2.5574 2.5366 2.5366 1.5729 2.9652 3.0030 2.1902 3.5200 1.1040 1.1042 3.4987 2.7672 2.8012 3.4979 2.2186 2.2182 3.9875 3.3290 3.4377 3.9955
C4 1.5555 2.5574 2.5366 2.5366 2.9652 3.0030 1.5729 2.1902 3.5200 2.8012 3.4979 1.1040 1.1042 3.4987 2.7672 3.9875 3.3290 3.4377 3.9955 2.2186 2.2182
C5 1.5555 2.5574 2.5366 2.5366 3.0030 1.5729 2.9652 2.1902 3.5200 3.4987 2.7672 2.8012 3.4979 1.1040 1.1042 3.4377 3.9955 2.2186 2.2182 3.9875 3.3290
C6 2.5574 1.5555 1.5729 2.9652 3.0030 2.5366 2.5366 3.5200 2.1902 2.2186 2.2182 3.9875 3.3290 3.4377 3.9955 1.1040 1.1042 3.4987 2.7672 2.8012 3.4979
C7 2.5574 1.5555 2.9652 3.0030 1.5729 2.5366 2.5366 3.5200 2.1902 3.9875 3.3290 3.4377 3.9955 2.2186 2.2182 2.8012 3.4979 1.1040 1.1042 3.4987 2.7672
C8 2.5574 1.5555 3.0030 1.5729 2.9652 2.5366 2.5366 3.5200 2.1902 3.4377 3.9955 2.2186 2.2182 3.9875 3.3290 3.4987 2.7672 2.8012 3.4979 1.1040 1.1042
H9 1.1043 3.7252 2.1902 2.1902 2.1902 3.5200 3.5200 3.5200 4.8295 2.5014 2.5215 2.5014 2.5215 2.5014 2.5215 4.2263 4.1799 4.2263 4.1799 4.2263 4.1799
H10 3.7252 1.1043 3.5200 3.5200 3.5200 2.1902 2.1902 2.1902 4.8295 4.2263 4.1799 4.2263 4.1799 4.2263 4.1799 2.5014 2.5215 2.5014 2.5215 2.5014 2.5215
H11 2.1902 3.3308 1.1040 2.8012 3.4987 2.2186 3.9875 3.4377 2.5014 4.2263 1.7693 3.7888 2.5761 3.7888 4.3445 2.9268 2.3545 4.9582 4.4083 3.5890 4.5004
H12 2.1875 3.2888 1.1042 3.4979 2.7672 2.2182 3.3290 3.9955 2.5215 4.1799 1.7693 4.3445 3.7788 2.5761 3.7788 2.3545 2.9619 4.4083 3.3860 4.5004 4.9200
H13 2.1902 3.3308 3.4987 1.1040 2.8012 3.9875 3.4377 2.2186 2.5014 4.2263 3.7888 4.3445 1.7693 3.7888 2.5761 4.9582 4.4083 3.5890 4.5004 2.9268 2.3545
H14 2.1875 3.2888 2.7672 1.1042 3.4979 3.3290 3.9955 2.2182 2.5215 4.1799 2.5761 3.7788 1.7693 4.3445 3.7788 4.4083 3.3860 4.5004 4.9200 2.3545 2.9619
H15 2.1902 3.3308 2.8012 3.4987 1.1040 3.4377 2.2186 3.9875 2.5014 4.2263 3.7888 2.5761 3.7888 4.3445 1.7693 3.5890 4.5004 2.9268 2.3545 4.9582 4.4083
H16 2.1875 3.2888 3.4979 2.7672 1.1042 3.9955 2.2182 3.3290 2.5215 4.1799 4.3445 3.7788 2.5761 3.7788 1.7693 4.5004 4.9200 2.3545 2.9619 4.4083 3.3860
H17 3.3308 2.1902 2.2186 3.9875 3.4377 1.1040 2.8012 3.4987 4.2263 2.5014 2.9268 2.3545 4.9582 4.4083 3.5890 4.5004 1.7693 3.7888 2.5761 3.7888 4.3445
H18 3.2888 2.1875 2.2182 3.3290 3.9955 1.1042 3.4979 2.7672 4.1799 2.5215 2.3545 2.9619 4.4083 3.3860 4.5004 4.9200 1.7693 4.3445 3.7788 2.5761 3.7788
H19 3.3308 2.1902 3.9875 3.4377 2.2186 3.4987 1.1040 2.8012 4.2263 2.5014 4.9582 4.4083 3.5890 4.5004 2.9268 2.3545 3.7888 4.3445 1.7693 3.7888 2.5761
H20 3.2888 2.1875 3.3290 3.9955 2.2182 2.7672 1.1042 3.4979 4.1799 2.5215 4.4083 3.3860 4.5004 4.9200 2.3545 2.9619 2.5761 3.7788 1.7693 4.3445 3.7788
H21 3.3308 2.1902 3.4377 2.2186 3.9875 2.8012 3.4987 1.1040 4.2263 2.5014 3.5890 4.5004 2.9268 2.3545 4.9582 4.4083 3.7888 2.5761 3.7888 4.3445 1.7693
H22 3.2888 2.1875 3.9955 2.2182 3.3290 3.4979 2.7672 1.1042 4.1799 2.5215 4.5004 4.9200 2.3545 2.9619 4.4083 3.3860 4.3445 3.7788 2.5761 3.7788 1.7693
Maximum atom distance is 4.9582Å 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 109.665 C1 C4 C8 109.665
C1 C5 C7 109.665 C2 C6 C3 109.665
C2 C7 C5 109.665 C2 C8 C4 109.665
C3 C1 C4 109.244 C3 C1 C5 109.244
C4 C1 C5 109.244 C6 C2 C7 109.244
C6 C2 C8 109.244 C7 C2 C8 109.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.710 C1 C3 H12 109.492
C1 C4 H13 109.710 C1 C4 H14 109.492
C1 C5 H15 109.710 C1 C5 H17 72.910
C2 C6 H17 109.710 C2 C6 H18 109.492
C2 C7 H19 109.710 C2 C7 H20 109.492
C2 C8 H21 109.710 C2 C8 H22 109.492
C3 C1 H9 109.698 C3 C6 H17 110.734
C3 C6 H18 110.687 C4 C1 H9 109.698
C4 C8 H21 110.734 C4 C8 H22 110.687
C5 C1 H9 109.698 C5 C7 H19 110.734
C5 C7 H20 110.687 C6 C2 H10 109.698
C6 C3 H11 110.734 C6 C3 H12 110.687
C7 C2 H10 109.698 C7 C5 H15 110.734
C7 C5 H16 110.687 C8 C2 H10 109.698
C8 C4 H13 110.734 C8 C4 H14 110.687
H11 C3 H12 106.499 H13 C4 H14 106.499
H15 C5 H16 106.499 H17 C6 H18 106.499
H19 C7 H20 106.499 H21 C8 H22 106.499

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