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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

LSDA/cc-pVDZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2829   1.2829 0.0000 0.0000
C2 0.0000 0.0000 -1.2829   -1.2829 0.0000 0.0000
C3 -0.0532 1.4312 0.7671   0.7671 1.3365 0.5145
C4 1.2660 -0.6695 0.7671   0.7671 -1.1138 0.9002
C5 -1.2128 -0.7616 0.7671   0.7671 -0.2227 -1.4147
C6 0.0532 1.4312 -0.7671   -0.7671 1.2947 0.6123
C7 -1.2660 -0.6695 -0.7671   -0.7671 -0.1171 -1.4273
C8 1.2128 -0.7616 -0.7671   -0.7671 -1.1776 0.8151
H9 0.0000 0.0000 2.3940   2.3940 0.0000 0.0000
H10 0.0000 0.0000 -2.3940   -2.3940 0.0000 0.0000
H11 0.7670 2.0258 1.2237   1.2237 1.5603 1.5026
H12 -1.0030 1.9035 1.1008   1.1008 2.1446 -0.1727
H13 1.3709 -1.6772 1.2237   1.2237 -2.0814 0.6000
H14 2.1500 -0.0831 1.1008   1.1008 -0.9228 1.9436
H15 -2.1379 -0.3486 1.2237   1.2237 0.5211 -2.1025
H16 -1.1470 -1.8204 1.1008   1.1008 -1.2218 -1.7710
H17 -0.7670 2.0258 -1.2237   -1.2237 2.1642 0.0924
H18 1.0030 1.9035 -1.1008   -1.1008 1.3549 1.6713
H19 -1.3709 -1.6772 -1.2237   -1.2237 -1.0021 -1.9204
H20 -2.1500 -0.0831 -1.1008   -1.1008 0.7699 -2.0091
H21 2.1379 -0.3486 -1.2237   -1.2237 -1.1621 1.8280
H22 1.1470 -1.8204 -1.1008   -1.1008 -2.1249 0.3378
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 2.5658 1.5222 1.5222 1.5222 2.5007 2.5007 2.5007 1.1111 3.6769 2.1670 2.1593 2.1670 2.1593 2.1670 2.1593 3.3129 3.2112 3.3129 3.2112 3.3129 3.2112
C2 2.5658 2.5007 2.5007 2.5007 1.5222 1.5222 1.5222 3.6769 1.1111 3.3129 3.2112 3.3129 3.2112 3.3129 3.2112 2.1670 2.1593 2.1670 2.1593 2.1670 2.1593
C3 1.5222 2.5007 2.4806 2.4806 1.5379 2.8701 2.9606 2.1675 3.4704 1.1112 1.1120 3.4494 2.6941 2.7789 3.4468 2.1969 2.1972 3.9193 3.1904 3.4542 3.9373
C4 1.5222 2.5007 2.4806 2.4806 2.8701 2.9606 1.5379 2.1675 3.4704 2.7789 3.4467 1.1112 1.1120 3.4494 2.6941 3.9193 3.1904 3.4542 3.9373 2.1969 2.1972
C5 1.5222 2.5007 2.4806 2.4806 2.9606 1.5379 2.8701 2.1675 3.4704 3.4494 2.6941 2.7789 3.4467 1.1112 1.1120 3.4542 3.9373 2.1969 2.1972 3.9193 3.1904
C6 2.5007 1.5222 1.5379 2.8701 2.9606 2.4806 2.4806 3.4704 2.1675 2.1969 2.1972 3.9193 3.1904 3.4542 3.9373 1.1112 1.1120 3.4494 2.6941 2.7789 3.4468
C7 2.5007 1.5222 2.8701 2.9606 1.5379 2.4806 2.4806 3.4704 2.1675 3.9193 3.1904 3.4542 3.9373 2.1969 2.1972 2.7789 3.4467 1.1112 1.1120 3.4494 2.6941
C8 2.5007 1.5222 2.9606 1.5379 2.8701 2.4806 2.4806 3.4704 2.1675 3.4542 3.9373 2.1969 2.1972 3.9193 3.1904 3.4494 2.6941 2.7789 3.4467 1.1112 1.1120
H9 1.1111 3.6769 2.1675 2.1675 2.1675 3.4704 3.4704 3.4704 4.7880 2.4621 2.5103 2.4621 2.5103 2.4621 2.5103 4.2166 4.1041 4.2166 4.1041 4.2166 4.1041
H10 3.6769 1.1111 3.4704 3.4704 3.4704 2.1675 2.1675 2.1675 4.7880 4.2166 4.1041 4.2166 4.1041 4.2166 4.1041 2.4621 2.5103 2.4621 2.5103 2.4621 2.5103
H11 2.1670 3.3129 1.1112 2.7789 3.4494 2.1969 3.9193 3.4542 2.4621 4.2166 1.7785 3.7519 2.5249 3.7519 4.2978 2.8884 2.3396 4.9267 4.2848 3.6751 4.5101
H12 2.1593 3.2112 1.1120 3.4467 2.6941 2.1972 3.1904 3.9373 2.5103 4.1041 1.7785 4.2978 3.7266 2.5249 3.7266 2.3396 2.9785 4.2848 3.1796 4.5100 4.8308
H13 2.1670 3.3129 3.4494 1.1112 2.7789 3.9193 3.4542 2.1969 2.4621 4.2166 3.7519 4.2978 1.7785 3.7519 2.5249 4.9267 4.2848 3.6751 4.5101 2.8884 2.3396
H14 2.1593 3.2112 2.6941 1.1120 3.4467 3.1904 3.9373 2.1972 2.5103 4.1041 2.5249 3.7266 1.7785 4.2978 3.7266 4.2848 3.1796 4.5101 4.8308 2.3396 2.9785
H15 2.1670 3.3129 2.7789 3.4494 1.1112 3.4542 2.1969 3.9193 2.4621 4.2166 3.7519 2.5249 3.7519 4.2978 1.7785 3.6751 4.5100 2.8884 2.3396 4.9267 4.2848
H16 2.1593 3.2112 3.4468 2.6941 1.1120 3.9373 2.1972 3.1904 2.5103 4.1041 4.2978 3.7266 2.5249 3.7266 1.7785 4.5101 4.8308 2.3396 2.9785 4.2848 3.1796
H17 3.3129 2.1670 2.1969 3.9193 3.4542 1.1112 2.7789 3.4494 4.2166 2.4621 2.8884 2.3396 4.9267 4.2848 3.6751 4.5101 1.7785 3.7519 2.5249 3.7519 4.2978
H18 3.2112 2.1593 2.1972 3.1904 3.9373 1.1120 3.4467 2.6941 4.1041 2.5103 2.3396 2.9785 4.2848 3.1796 4.5100 4.8308 1.7785 4.2978 3.7266 2.5249 3.7266
H19 3.3129 2.1670 3.9193 3.4542 2.1969 3.4494 1.1112 2.7789 4.2166 2.4621 4.9267 4.2848 3.6751 4.5101 2.8884 2.3396 3.7519 4.2978 1.7785 3.7519 2.5249
H20 3.2112 2.1593 3.1904 3.9373 2.1972 2.6941 1.1120 3.4467 4.1041 2.5103 4.2848 3.1796 4.5101 4.8308 2.3396 2.9785 2.5249 3.7266 1.7785 4.2978 3.7266
H21 3.3129 2.1670 3.4542 2.1969 3.9193 2.7789 3.4494 1.1112 4.2166 2.4621 3.6751 4.5100 2.8884 2.3396 4.9267 4.2848 3.7519 2.5249 3.7519 4.2978 1.7785
H22 3.2112 2.1593 3.9373 2.1972 3.1904 3.4468 2.6941 1.1120 4.1041 2.5103 4.5101 4.8308 2.3396 2.9785 4.2848 3.1796 4.2978 3.7266 2.5249 3.7266 1.7785
Maximum atom distance is 4.9267Å 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 109.610 C1 C4 C8 109.610
C1 C5 C7 109.610 C2 C6 C3 109.610
C2 C7 C5 109.610 C2 C8 C4 109.610
C3 C1 C4 109.133 C3 C1 C5 109.133
C4 C1 C5 109.133 C6 C2 C7 109.133
C6 C2 C8 109.133 C7 C2 C8 109.133
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.762 C1 C3 H12 109.117
C1 C4 H13 109.762 C1 C4 H14 109.117
C1 C5 H15 109.762 C1 C5 H17 71.862
C2 C6 H17 109.762 C2 C6 H18 109.117
C2 C7 H19 109.762 C2 C7 H20 109.117
C2 C8 H21 109.762 C2 C8 H22 109.117
C3 C1 H9 109.807 C3 C6 H17 111.027
C3 C6 H18 111.006 C4 C1 H9 109.807
C4 C8 H21 111.027 C4 C8 H22 111.006
C5 C1 H9 109.807 C5 C7 H19 111.027
C5 C7 H20 111.006 C6 C2 H10 109.807
C6 C3 H11 111.027 C6 C3 H12 111.006
C7 C2 H10 109.807 C7 C5 H15 111.027
C7 C5 H16 111.006 C8 C2 H10 109.807
C8 C4 H13 111.027 C8 C4 H14 111.006
H11 C3 H12 106.252 H13 C4 H14 106.252
H15 C5 H16 106.252 H17 C6 H18 106.252
H19 C7 H20 106.252 H21 C8 H22 106.252

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