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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1 D3

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

PBEPBE/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 1.2946   1.2946 0.0000 0.0000
C2 0.0000 0.0000 -1.2946   -1.2946 0.0000 0.0000
C3 -0.1036 1.4382 0.7689   0.7689 1.4338 0.1529
C4 1.2973 -0.6294 0.7689   0.7689 -0.8493 1.1652
C5 -1.1937 -0.8088 0.7689   0.7689 -0.5845 -1.3181
C6 0.1036 1.4382 -0.7689   -0.7689 1.3971 0.3567
C7 -1.2973 -0.6294 -0.7689   -0.7689 -0.3896 -1.3883
C8 1.1937 -0.8088 -0.7689   -0.7689 -1.0075 1.0315
H9 0.0000 0.0000 2.4076   2.4076 0.0000 0.0000
H10 0.0000 0.0000 -2.4076   -2.4076 0.0000 0.0000
H11 0.7404 2.0402 1.1779   1.1779 1.8767 1.0901
H12 -1.0422 1.9388 1.2045   1.2045 2.0928 -0.6823
H13 1.3966 -1.6613 1.1779   1.1779 -1.8824 1.0802
H14 2.2002 -0.0668 1.2045   1.2045 -0.4556 2.1535
H15 -2.1370 -0.3789 1.1779   1.1779 0.0057 -2.1703
H16 -1.1580 -1.8720 1.2045   1.2045 -1.6372 -1.4713
H17 -0.7404 2.0402 -1.1779   -1.1779 2.1391 -0.3672
H18 1.0422 1.9388 -1.2045   -1.2045 1.7235 1.3692
H19 -1.3966 -1.6613 -1.1779   -1.1779 -1.3876 -1.6689
H20 -2.2002 -0.0668 -1.2045   -1.2045 0.3240 -2.1772
H21 2.1370 -0.3789 -1.1779   -1.1779 -0.7515 2.0361
H22 1.1580 -1.8720 -1.2045   -1.2045 -2.0475 0.8080
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 2.5891 1.5347 1.5347 1.5347 2.5173 2.5173 2.5173 1.1130 3.7022 2.1735 2.2031 2.1735 2.2031 2.1735 2.2031 3.2899 3.3302 3.2899 3.3302 3.2899 3.3302
C2 2.5891 2.5173 2.5173 2.5173 1.5347 1.5347 1.5347 3.7022 1.1130 3.2899 3.3302 3.2899 3.3302 3.2899 3.3302 2.1735 2.2031 2.1735 2.2031 2.1735 2.2031
C3 1.5347 2.5173 2.4974 2.4974 1.5516 2.8398 3.0160 2.1828 3.4884 1.1144 1.1496 3.4676 2.7860 2.7575 3.5013 2.1349 2.3361 3.8818 3.2488 3.4802 4.0550
C4 1.5347 2.5173 2.4974 2.4974 2.8398 3.0160 1.5516 2.1828 3.4884 2.7575 3.5013 1.1144 1.1496 3.4676 2.7860 3.8818 3.2488 3.4802 4.0550 2.1349 2.3361
C5 1.5347 2.5173 2.4974 2.4974 3.0160 1.5516 2.8398 2.1828 3.4884 3.4676 2.7860 2.7575 3.5013 1.1144 1.1496 3.4802 4.0550 2.1349 2.3361 3.8818 3.2488
C6 2.5173 1.5347 1.5516 2.8398 3.0160 2.4974 2.4974 3.4884 2.1828 2.1349 2.3361 3.8818 3.2488 3.4802 4.0550 1.1144 1.1496 3.4676 2.7860 2.7575 3.5013
C7 2.5173 1.5347 2.8398 3.0160 1.5516 2.4974 2.4974 3.4884 2.1828 3.8818 3.2488 3.4802 4.0550 2.1349 2.3361 2.7575 3.5013 1.1144 1.1496 3.4676 2.7860
C8 2.5173 1.5347 3.0160 1.5516 2.8398 2.4974 2.4974 3.4884 2.1828 3.4802 4.0550 2.1349 2.3361 3.8818 3.2488 3.4676 2.7860 2.7575 3.5013 1.1144 1.1496
H9 1.1130 3.7022 2.1828 2.1828 2.1828 3.4884 3.4884 3.4884 4.8152 2.4945 2.5086 2.4945 2.5086 2.4945 2.5086 4.1913 4.2299 4.1913 4.2299 4.1913 4.2299
H10 3.7022 1.1130 3.4884 3.4884 3.4884 2.1828 2.1828 2.1828 4.8152 4.1913 4.2299 4.1913 4.2299 4.1913 4.2299 2.4945 2.5086 2.4945 2.5086 2.4945 2.5086
H11 2.1735 3.2899 1.1144 2.7575 3.4676 2.1349 3.8818 3.4802 2.4945 4.1913 1.7857 3.7592 2.5634 3.7592 4.3485 2.7826 2.4036 4.8803 4.3316 3.6541 4.5995
H12 2.2031 3.3302 1.1496 3.5013 2.7860 2.3361 3.2488 4.0550 2.5086 4.2299 1.7857 4.3485 3.8126 2.5634 3.8126 2.4036 3.1856 4.3316 3.3416 4.5995 5.0166
H13 2.1735 3.2899 3.4676 1.1144 2.7575 3.8818 3.4802 2.1349 2.4945 4.1913 3.7592 4.3485 1.7857 3.7592 2.5634 4.8803 4.3316 3.6541 4.5995 2.7826 2.4036
H14 2.2031 3.3302 2.7860 1.1496 3.5013 3.2488 4.0550 2.3361 2.5086 4.2299 2.5634 3.8126 1.7857 4.3485 3.8126 4.3316 3.3416 4.5995 5.0166 2.4036 3.1856
H15 2.1735 3.2899 2.7575 3.4676 1.1144 3.4802 2.1349 3.8818 2.4945 4.1913 3.7592 2.5634 3.7592 4.3485 1.7857 3.6541 4.5995 2.7826 2.4036 4.8803 4.3316
H16 2.2031 3.3302 3.5013 2.7860 1.1496 4.0550 2.3361 3.2488 2.5086 4.2299 4.3485 3.8126 2.5634 3.8126 1.7857 4.5995 5.0166 2.4036 3.1856 4.3316 3.3416
H17 3.2899 2.1735 2.1349 3.8818 3.4802 1.1144 2.7575 3.4676 4.1913 2.4945 2.7826 2.4036 4.8803 4.3316 3.6541 4.5995 1.7857 3.7592 2.5634 3.7592 4.3485
H18 3.3302 2.2031 2.3361 3.2488 4.0550 1.1496 3.5013 2.7860 4.2299 2.5086 2.4036 3.1856 4.3316 3.3416 4.5995 5.0166 1.7857 4.3485 3.8126 2.5634 3.8126
H19 3.2899 2.1735 3.8818 3.4802 2.1349 3.4676 1.1144 2.7575 4.1913 2.4945 4.8803 4.3316 3.6541 4.5995 2.7826 2.4036 3.7592 4.3485 1.7857 3.7592 2.5634
H20 3.3302 2.2031 3.2488 4.0550 2.3361 2.7860 1.1496 3.5013 4.2299 2.5086 4.3316 3.3416 4.5995 5.0166 2.4036 3.1856 2.5634 3.8126 1.7857 4.3485 3.8126
H21 3.2899 2.1735 3.4802 2.1349 3.8818 2.7575 3.4676 1.1144 4.1913 2.4945 3.6541 4.5995 2.7826 2.4036 4.8803 4.3316 3.7592 2.5634 3.7592 4.3485 1.7857
H22 3.3302 2.2031 4.0550 2.3361 3.2488 3.5013 2.7860 1.1496 4.2299 2.5086 4.5995 5.0166 2.4036 3.1856 4.3316 3.3416 4.3485 3.8126 2.5634 3.8126 1.7857
Maximum atom distance is 5.0166Å between atoms H14 and H20.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.297 C1 C4 C8 109.297
C1 C5 C7 109.297 C2 C6 C3 109.297
C2 C7 C5 109.297 C2 C8 C4 109.297
C3 C1 C4 108.905 C3 C1 C5 108.905
C4 C1 C5 108.905 C6 C2 C7 108.905
C6 C2 C8 108.905 C7 C2 C8 108.905
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.230 C1 C3 H12 109.476
C1 C4 H13 109.230 C1 C4 H14 109.476
C1 C5 H15 109.230 C1 C5 H17 70.057
C2 C6 H17 109.230 C2 C6 H18 109.476
C2 C7 H19 109.230 C2 C7 H20 109.476
C2 C8 H21 109.230 C2 C8 H22 109.476
C3 C1 H9 110.031 C3 C6 H17 105.230
C3 C6 H18 118.982 C4 C1 H9 110.031
C4 C8 H21 105.230 C4 C8 H22 118.982
C5 C1 H9 110.031 C5 C7 H19 105.230
C5 C7 H20 118.982 C6 C2 H10 110.031
C6 C3 H11 105.230 C6 C3 H12 118.982
C7 C2 H10 110.031 C7 C5 H15 105.230
C7 C5 H16 118.982 C8 C2 H10 110.031
C8 C4 H13 105.230 C8 C4 H14 118.982
H11 C3 H12 104.122 H13 C4 H14 104.122
H15 C5 H16 104.122 H17 C6 H18 104.122
H19 C7 H20 104.122 H21 C8 H22 104.122

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