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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

QCISD/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 1.2980   0.0000 1.2980 0.0000
C2 0.0000 0.0000 -1.2980   0.0000 -1.2980 0.0000
C3 -0.1131 1.4415 0.7687   1.4415 0.7687 -0.1131
C4 1.3049 -0.6228 0.7687   -0.6228 0.7687 1.3049
C5 -1.1918 -0.8187 0.7687   -0.8187 0.7687 -1.1918
C6 0.1131 1.4415 -0.7687   1.4415 -0.7687 0.1131
C7 -1.3049 -0.6228 -0.7687   -0.6228 -0.7687 -1.3049
C8 1.1918 -0.8187 -0.7687   -0.8187 -0.7687 1.1918
H9 0.0000 0.0000 2.3973   0.0000 2.3973 0.0000
H10 0.0000 0.0000 -2.3973   0.0000 -2.3973 0.0000
H11 0.6189 2.0892 1.2703   2.0892 1.2703 0.6189
H12 -1.1065 1.8431 1.0155   1.8431 1.0155 -1.1065
H13 1.4998 -1.5806 1.2703   -1.5806 1.2703 1.4998
H14 2.1494 0.0367 1.0155   0.0367 1.0155 2.1494
H15 -2.1188 -0.5086 1.2703   -0.5086 1.2703 -2.1188
H16 -1.0429 -1.8798 1.0155   -1.8798 1.0155 -1.0429
H17 -0.6189 2.0892 -1.2703   2.0892 -1.2703 -0.6189
H18 1.1065 1.8431 -1.0155   1.8431 -1.0155 1.1065
H19 -1.4998 -1.5806 -1.2703   -1.5806 -1.2703 -1.4998
H20 -2.1494 0.0367 -1.0155   0.0367 -1.0155 -2.1494
H21 2.1188 -0.5086 -1.2703   -0.5086 -1.2703 2.1188
H22 1.0429 -1.8798 -1.0155   -1.8798 -1.0155 1.0429
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 2.5960 1.5397 1.5397 1.5398 2.5223 2.5223 2.5223 1.0993 3.6953 2.1791 2.1682 2.1791 2.1682 2.1791 2.1682 3.3681 3.1581 3.3681 3.1581 3.3681 3.1581
C2 2.5960 2.5223 2.5223 2.5223 1.5397 1.5397 1.5398 3.6953 1.0993 3.3681 3.1581 3.3681 3.1581 3.3681 3.1581 2.1791 2.1682 2.1791 2.1682 2.1791 2.1682
C3 1.5397 2.5223 2.5044 2.5044 1.5540 2.8365 3.0291 2.1778 3.4806 1.0986 1.0995 3.4621 2.6745 2.8420 3.4578 2.1984 2.1982 3.9005 3.0502 3.5975 3.9435
C4 1.5397 2.5223 2.5044 2.5044 2.8365 3.0291 1.5540 2.1778 3.4806 2.8420 3.4578 1.0986 1.0995 3.4621 2.6745 3.9005 3.0502 3.5975 3.9435 2.1984 2.1982
C5 1.5398 2.5223 2.5044 2.5044 3.0291 1.5540 2.8365 2.1778 3.4806 3.4621 2.6745 2.8420 3.4578 1.0986 1.0995 3.5975 3.9435 2.1984 2.1982 3.9005 3.0502
C6 2.5223 1.5397 1.5540 2.8365 3.0291 2.5044 2.5044 3.4806 2.1778 2.1984 2.1982 3.9005 3.0502 3.5975 3.9435 1.0986 1.0995 3.4621 2.6745 2.8420 3.4578
C7 2.5223 1.5397 2.8365 3.0291 1.5540 2.5044 2.5044 3.4806 2.1778 3.9005 3.0502 3.5975 3.9435 2.1984 2.1982 2.8420 3.4578 1.0986 1.0995 3.4621 2.6745
C8 2.5223 1.5398 3.0291 1.5540 2.8365 2.5044 2.5044 3.4806 2.1778 3.5975 3.9435 2.1984 2.1982 3.9005 3.0502 3.4621 2.6745 2.8420 3.4578 1.0986 1.0995
H9 1.0993 3.6953 2.1778 2.1778 2.1778 3.4806 3.4806 3.4806 4.7946 2.4531 2.5555 2.4531 2.5555 2.4531 2.5555 4.2660 4.0334 4.2660 4.0334 4.2660 4.0334
H10 3.6953 1.0993 3.4806 3.4806 3.4806 2.1778 2.1778 2.1778 4.7946 4.2660 4.0334 4.2660 4.0334 4.2660 4.0334 2.4531 2.5555 2.4531 2.5555 2.4531 2.5555
H11 2.1791 3.3681 1.0986 2.8420 3.4621 2.1984 3.9005 3.5975 2.4531 4.2660 1.7614 3.7741 2.5729 3.7741 4.3104 2.8262 2.3502 4.9408 4.1354 3.9310 4.5997
H12 2.1682 3.1581 1.0995 3.4578 2.6745 2.1982 3.0502 3.9435 2.5555 4.0334 1.7614 4.3104 3.7234 2.5729 3.7234 2.3502 3.0037 4.1354 2.9113 4.5997 4.7544
H13 2.1791 3.3681 3.4621 1.0986 2.8420 3.9005 3.5975 2.1984 2.4531 4.2660 3.7741 4.3104 1.7614 3.7741 2.5729 4.9408 4.1354 3.9310 4.5997 2.8262 2.3502
H14 2.1682 3.1581 2.6745 1.0995 3.4578 3.0502 3.9435 2.1982 2.5555 4.0334 2.5729 3.7234 1.7614 4.3104 3.7234 4.1354 2.9113 4.5997 4.7544 2.3502 3.0037
H15 2.1791 3.3681 2.8420 3.4621 1.0986 3.5975 2.1984 3.9005 2.4531 4.2660 3.7741 2.5729 3.7741 4.3104 1.7614 3.9310 4.5997 2.8262 2.3502 4.9408 4.1354
H16 2.1682 3.1581 3.4578 2.6745 1.0995 3.9435 2.1982 3.0502 2.5555 4.0334 4.3104 3.7234 2.5729 3.7234 1.7614 4.5997 4.7544 2.3502 3.0037 4.1354 2.9113
H17 3.3681 2.1791 2.1984 3.9005 3.5975 1.0986 2.8420 3.4621 4.2660 2.4531 2.8262 2.3502 4.9408 4.1354 3.9310 4.5997 1.7614 3.7741 2.5729 3.7741 4.3104
H18 3.1581 2.1682 2.1982 3.0502 3.9435 1.0995 3.4578 2.6745 4.0334 2.5555 2.3502 3.0037 4.1354 2.9113 4.5997 4.7544 1.7614 4.3104 3.7234 2.5729 3.7234
H19 3.3681 2.1791 3.9005 3.5975 2.1984 3.4621 1.0986 2.8420 4.2660 2.4531 4.9408 4.1354 3.9310 4.5997 2.8262 2.3502 3.7741 4.3104 1.7614 3.7741 2.5729
H20 3.1581 2.1682 3.0502 3.9435 2.1982 2.6745 1.0995 3.4578 4.0334 2.5555 4.1354 2.9113 4.5997 4.7544 2.3502 3.0037 2.5729 3.7234 1.7614 4.3104 3.7234
H21 3.3681 2.1791 3.5975 2.1984 3.9005 2.8420 3.4621 1.0986 4.2660 2.4531 3.9310 4.5997 2.8262 2.3502 4.9408 4.1354 3.7741 2.5729 3.7741 4.3104 1.7614
H22 3.1581 2.1682 3.9435 2.1982 3.0502 3.4578 2.6745 1.0995 4.0334 2.5555 4.5997 4.7544 2.3502 3.0037 4.1354 2.9113 4.3104 3.7234 2.5729 3.7234 1.7614
Maximum atom distance is 4.9408Å 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 109.230 C1 C4 C8 109.230
C1 C5 C7 109.230 C2 C6 C3 109.230
C2 C7 C5 109.230 C2 C8 C4 109.230
C3 C1 C4 108.831 C3 C1 C5 108.832
C4 C1 C5 108.832 C6 C2 C7 108.831
C6 C2 C8 108.832 C7 C2 C8 108.832
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.247 C1 C3 H12 109.337
C1 C4 H13 110.247 C1 C4 H14 109.337
C1 C5 H15 110.247 C1 C5 H17 69.008
C2 C6 H17 110.247 C2 C6 H18 109.337
C2 C7 H19 110.247 C2 C7 H20 109.337
C2 C8 H21 110.247 C2 C8 H22 109.337
C3 C1 H9 110.104 C3 C6 H17 110.776
C3 C6 H18 110.705 C4 C1 H9 110.104
C4 C8 H21 110.776 C4 C8 H22 110.705
C5 C1 H9 110.104 C5 C7 H19 110.776
C5 C7 H20 110.705 C6 C2 H10 110.104
C6 C3 H11 110.776 C6 C3 H12 110.705
C7 C2 H10 110.104 C7 C5 H15 110.776
C7 C5 H16 110.705 C8 C2 H10 110.104
C8 C4 H13 110.776 C8 C4 H14 110.705
H11 C3 H12 106.513 H13 C4 H14 106.513
H15 C5 H16 106.513 H17 C6 H18 106.513
H19 C7 H20 106.513 H21 C8 H22 106.513

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