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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

CCD/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 1.2949   1.2949 0.0000 0.0000
C2 0.0000 0.0000 -1.2949   -1.2949 0.0000 0.0000
C3 -0.1081 1.4395 0.7678   0.7678 -0.2858 1.4150
C4 1.3007 -0.6261 0.7678   0.7678 1.3683 -0.4600
C5 -1.1926 -0.8134 0.7678   0.7678 -1.0825 -0.9550
C6 0.1081 1.4395 -0.7678   -0.7678 -0.0713 1.4418
C7 -1.3007 -0.6261 -0.7678   -0.7678 -1.2130 -0.7826
C8 1.1926 -0.8134 -0.7678   -0.7678 1.2843 -0.6592
H9 0.0000 0.0000 2.3875   2.3875 0.0000 0.0000
H10 0.0000 0.0000 -2.3875   -2.3875 0.0000 0.0000
H11 0.6267 2.0787 1.2620   1.2620 0.3641 2.1404
H12 -1.0933 1.8419 1.0179   1.0179 -1.3133 1.6920
H13 1.4868 -1.5821 1.2620   1.2620 1.6716 -1.3855
H14 2.1417 0.0259 1.0179   1.0179 2.1220 0.2913
H15 -2.1136 -0.4966 1.2620   1.2620 -2.0357 -0.7549
H16 -1.0485 -1.8677 1.0179   1.0179 -0.8087 -1.9834
H17 -0.6267 2.0787 -1.2620   -1.2620 -0.8797 1.9849
H18 1.0933 1.8419 -1.0179   -1.0179 0.8564 1.9632
H19 -1.4868 -1.5821 -1.2620   -1.2620 -1.2791 -1.7543
H20 -2.1417 0.0259 -1.0179   -1.0179 -2.1284 -0.2400
H21 2.1136 -0.4966 -1.2620   -1.2620 2.1589 -0.2306
H22 1.0485 -1.8677 -1.0179   -1.0179 1.2720 -1.7233
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 2.5897 1.5368 1.5368 1.5368 2.5176 2.5176 2.5176 1.0926 3.6823 2.1714 2.1597 2.1714 2.1597 2.1714 2.1597 3.3543 3.1522 3.3543 3.1522 3.3543 3.1522
C2 2.5897 2.5176 2.5176 2.5176 1.5368 1.5368 1.5368 3.6823 1.0926 3.3543 3.1522 3.3543 3.1522 3.3543 3.1522 2.1714 2.1597 2.1714 2.1597 2.1714 2.1597
C3 1.5368 2.5176 2.5003 2.5003 1.5506 2.8367 3.0208 2.1697 3.4698 1.0922 1.0932 3.4523 2.6688 2.8310 3.4474 2.1903 2.1895 3.8924 3.0533 3.5783 3.9325
C4 1.5368 2.5176 2.5003 2.5003 2.8367 3.0208 1.5506 2.1697 3.4698 2.8310 3.4474 1.0922 1.0932 3.4523 2.6688 3.8924 3.0533 3.5783 3.9325 2.1903 2.1895
C5 1.5368 2.5176 2.5003 2.5003 3.0208 1.5506 2.8367 2.1697 3.4698 3.4523 2.6688 2.8310 3.4474 1.0922 1.0932 3.5783 3.9325 2.1903 2.1895 3.8924 3.0533
C6 2.5176 1.5368 1.5506 2.8367 3.0208 2.5003 2.5003 3.4698 2.1697 2.1903 2.1895 3.8924 3.0533 3.5783 3.9325 1.0922 1.0932 3.4523 2.6688 2.8310 3.4474
C7 2.5176 1.5368 2.8367 3.0208 1.5506 2.5003 2.5003 3.4698 2.1697 3.8924 3.0533 3.5783 3.9325 2.1903 2.1895 2.8310 3.4474 1.0922 1.0932 3.4523 2.6688
C8 2.5176 1.5368 3.0208 1.5506 2.8367 2.5003 2.5003 3.4698 2.1697 3.5783 3.9325 2.1903 2.1895 3.8924 3.0533 3.4523 2.6688 2.8310 3.4474 1.0922 1.0932
H9 1.0926 3.6823 2.1697 2.1697 2.1697 3.4698 3.4698 3.4698 4.7750 2.4455 2.5423 2.4455 2.5423 2.4455 2.5423 4.2465 4.0230 4.2465 4.0230 4.2465 4.0230
H10 3.6823 1.0926 3.4698 3.4698 3.4698 2.1697 2.1697 2.1697 4.7750 4.2465 4.0230 4.2465 4.0230 4.2465 4.0230 2.4455 2.5423 2.4455 2.5423 2.4455 2.5423
H11 2.1714 3.3543 1.0922 2.8310 3.4523 2.1903 3.8924 3.5783 2.4455 4.2465 1.7533 3.7605 2.5630 3.7605 4.2942 2.8181 2.3392 4.9233 4.1324 3.9004 4.5771
H12 2.1597 3.1522 1.0932 3.4474 2.6688 2.1895 3.0533 3.9325 2.5423 4.0230 1.7533 4.2942 3.7099 2.5630 3.7099 2.3392 2.9876 4.1324 2.9226 4.5771 4.7427
H13 2.1714 3.3543 3.4523 1.0922 2.8310 3.8924 3.5783 2.1903 2.4455 4.2465 3.7605 4.2942 1.7533 3.7605 2.5630 4.9233 4.1324 3.9004 4.5771 2.8181 2.3392
H14 2.1597 3.1522 2.6688 1.0932 3.4474 3.0533 3.9325 2.1895 2.5423 4.0230 2.5630 3.7099 1.7533 4.2942 3.7099 4.1324 2.9226 4.5771 4.7427 2.3392 2.9876
H15 2.1714 3.3543 2.8310 3.4523 1.0922 3.5783 2.1903 3.8924 2.4455 4.2465 3.7605 2.5630 3.7605 4.2942 1.7533 3.9004 4.5771 2.8181 2.3392 4.9233 4.1324
H16 2.1597 3.1522 3.4474 2.6688 1.0932 3.9325 2.1895 3.0533 2.5423 4.0230 4.2942 3.7099 2.5630 3.7099 1.7533 4.5771 4.7427 2.3392 2.9876 4.1324 2.9226
H17 3.3543 2.1714 2.1903 3.8924 3.5783 1.0922 2.8310 3.4523 4.2465 2.4455 2.8181 2.3392 4.9233 4.1324 3.9004 4.5771 1.7533 3.7605 2.5630 3.7605 4.2942
H18 3.1522 2.1597 2.1895 3.0533 3.9325 1.0932 3.4474 2.6688 4.0230 2.5423 2.3392 2.9876 4.1324 2.9226 4.5771 4.7427 1.7533 4.2942 3.7099 2.5630 3.7099
H19 3.3543 2.1714 3.8924 3.5783 2.1903 3.4523 1.0922 2.8310 4.2465 2.4455 4.9233 4.1324 3.9004 4.5771 2.8181 2.3392 3.7605 4.2942 1.7533 3.7605 2.5630
H20 3.1522 2.1597 3.0533 3.9325 2.1895 2.6688 1.0932 3.4474 4.0230 2.5423 4.1324 2.9226 4.5771 4.7427 2.3392 2.9876 2.5630 3.7099 1.7533 4.2942 3.7099
H21 3.3543 2.1714 3.5783 2.1903 3.8924 2.8310 3.4523 1.0922 4.2465 2.4455 3.9004 4.5771 2.8181 2.3392 4.9233 4.1324 3.7605 2.5630 3.7605 4.2942 1.7533
H22 3.1522 2.1597 3.9325 2.1895 3.0533 3.4474 2.6688 1.0932 4.0230 2.5423 4.5771 4.7427 2.3392 2.9876 4.1324 2.9226 4.2942 3.7099 2.5630 3.7099 1.7533
Maximum atom distance is 4.9233Å 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 109.258 C1 C4 C8 109.258
C1 C5 C7 109.258 C2 C6 C3 109.258
C2 C7 C5 109.258 C2 C8 C4 109.258
C3 C1 C4 108.877 C3 C1 C5 108.877
C4 C1 C5 108.877 C6 C2 C7 108.877
C6 C2 C8 108.877 C7 C2 C8 108.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.223 C1 C3 H12 109.247
C1 C4 H13 110.223 C1 C4 H14 109.247
C1 C5 H15 110.223 C1 C5 H17 69.149
C2 C6 H17 110.223 C2 C6 H18 109.247
C2 C7 H19 110.223 C2 C7 H20 109.247
C2 C8 H21 110.223 C2 C8 H22 109.247
C3 C1 H9 110.059 C3 C6 H17 110.750
C3 C6 H18 110.625 C4 C1 H9 110.059
C4 C8 H21 110.750 C4 C8 H22 110.625
C5 C1 H9 110.059 C5 C7 H19 110.750
C5 C7 H20 110.625 C6 C2 H10 110.059
C6 C3 H11 110.750 C6 C3 H12 110.625
C7 C2 H10 110.059 C7 C5 H15 110.750
C7 C5 H16 110.625 C8 C2 H10 110.059
C8 C4 H13 110.750 C8 C4 H14 110.625
H11 C3 H12 106.703 H13 C4 H14 106.703
H15 C5 H16 106.703 H17 C6 H18 106.703
H19 C7 H20 106.703 H21 C8 H22 106.703

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