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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/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 1.3015   1.3015 0.0000 0.0000
C2 0.0000 0.0000 -1.3015   -1.3015 -0.0000 -0.0000
C3 -0.1014 1.4472 0.7727   0.7727 -1.4472 0.1014
C4 1.3040 -0.6358 0.7727   0.7727 0.6358 -1.3040
C5 -1.2026 -0.8114 0.7727   0.7727 0.8114 1.2026
C6 0.1014 1.4472 -0.7727   -0.7727 -1.4472 -0.1014
C7 -1.3040 -0.6358 -0.7727   -0.7727 0.6358 1.3040
C8 1.2026 -0.8114 -0.7727   -0.7727 0.8114 -1.2026
H9 0.0000 0.0000 2.4074   2.4074 0.0000 0.0000
H10 0.0000 0.0000 -2.4074   -2.4074 -0.0000 -0.0000
H11 0.6535 2.0875 1.2662   1.2662 -2.0875 -0.6535
H12 -1.0930 1.8630 1.0365   1.0365 -1.8630 1.0930
H13 1.4811 -1.6097 1.2662   1.2662 1.6097 -1.4811
H14 2.1599 0.0150 1.0365   1.0365 -0.0150 -2.1599
H15 -2.1346 -0.4778 1.2662   1.2662 0.4778 2.1346
H16 -1.0669 -1.8780 1.0365   1.0365 1.8780 1.0669
H17 -0.6535 2.0875 -1.2662   -1.2662 -2.0875 0.6535
H18 1.0930 1.8630 -1.0365   -1.0365 -1.8630 -1.0930
H19 -1.4811 -1.6097 -1.2662   -1.2662 1.6097 1.4811
H20 -2.1599 0.0150 -1.0365   -1.0365 -0.0150 2.1599
H21 2.1346 -0.4778 -1.2662   -1.2662 0.4778 -2.1346
H22 1.0669 -1.8780 -1.0365   -1.0365 1.8780 -1.0669
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 2.6031 1.5441 1.5441 1.5441 2.5313 2.5313 2.5313 1.1058 3.7089 2.1877 2.1761 2.1877 2.1761 2.1877 2.1761 3.3731 3.1830 3.3731 3.1830 3.3731 3.1830
C2 2.6031 2.5313 2.5313 2.5313 1.5441 1.5441 1.5441 3.7089 1.1058 3.3731 3.1830 3.3731 3.1830 3.3731 3.1830 2.1877 2.1761 2.1877 2.1761 2.1877 2.1761
C3 1.5441 2.5313 2.5127 2.5127 1.5587 2.8590 3.0315 2.1856 3.4954 1.1060 1.1071 3.4774 2.6896 2.8431 3.4726 2.2073 2.2074 3.9250 3.0922 3.5864 3.9617
C4 1.5441 2.5313 2.5127 2.5127 2.8590 3.0315 1.5587 2.1856 3.4954 2.8431 3.4726 1.1060 1.1071 3.4774 2.6896 3.9250 3.0922 3.5864 3.9617 2.2073 2.2074
C5 1.5441 2.5313 2.5127 2.5127 3.0315 1.5587 2.8590 2.1856 3.4954 3.4774 2.6896 2.8431 3.4726 1.1060 1.1071 3.5864 3.9617 2.2073 2.2074 3.9250 3.0922
C6 2.5313 1.5441 1.5587 2.8590 3.0315 2.5127 2.5127 3.4954 2.1856 2.2073 2.2074 3.9250 3.0922 3.5864 3.9617 1.1060 1.1071 3.4774 2.6896 2.8431 3.4726
C7 2.5313 1.5441 2.8590 3.0315 1.5587 2.5127 2.5127 3.4954 2.1856 3.9250 3.0922 3.5864 3.9617 2.2073 2.2074 2.8431 3.4726 1.1060 1.1071 3.4774 2.6896
C8 2.5313 1.5441 3.0315 1.5587 2.8590 2.5127 2.5127 3.4954 2.1856 3.5864 3.9617 2.2073 2.2074 3.9250 3.0922 3.4774 2.6896 2.8431 3.4726 1.1060 1.1071
H9 1.1058 3.7089 2.1856 2.1856 2.1856 3.4954 3.4954 3.4954 4.8148 2.4672 2.5582 2.4672 2.5582 2.4672 2.5582 4.2755 4.0652 4.2755 4.0652 4.2755 4.0652
H10 3.7089 1.1058 3.4954 3.4954 3.4954 2.1856 2.1856 2.1856 4.8148 4.2755 4.0652 4.2755 4.0652 4.2755 4.0652 2.4672 2.5582 2.4672 2.5582 2.4672 2.5582
H11 2.1877 3.3731 1.1060 2.8431 3.4774 2.2073 3.9250 3.5864 2.4672 4.2755 1.7758 3.7888 2.5724 3.7887 4.3288 2.8498 2.3550 4.9638 4.1848 3.8971 4.6042
H12 2.1761 3.1830 1.1071 3.4726 2.6896 2.2074 3.0922 3.9617 2.5582 4.0652 1.7758 4.3288 3.7411 2.5724 3.7411 2.3550 3.0126 4.1848 2.9750 4.6042 4.7914
H13 2.1877 3.3731 3.4774 1.1060 2.8431 3.9250 3.5864 2.2073 2.4672 4.2755 3.7888 4.3288 1.7758 3.7888 2.5724 4.9638 4.1848 3.8971 4.6042 2.8498 2.3550
H14 2.1761 3.1830 2.6896 1.1071 3.4726 3.0922 3.9617 2.2074 2.5582 4.0652 2.5724 3.7411 1.7758 4.3288 3.7411 4.1848 2.9750 4.6042 4.7914 2.3550 3.0126
H15 2.1877 3.3731 2.8431 3.4774 1.1060 3.5864 2.2073 3.9250 2.4672 4.2755 3.7887 2.5724 3.7888 4.3288 1.7758 3.8971 4.6042 2.8498 2.3550 4.9638 4.1848
H16 2.1761 3.1830 3.4726 2.6896 1.1071 3.9617 2.2074 3.0922 2.5582 4.0652 4.3288 3.7411 2.5724 3.7411 1.7758 4.6042 4.7914 2.3550 3.0126 4.1848 2.9750
H17 3.3731 2.1877 2.2073 3.9250 3.5864 1.1060 2.8431 3.4774 4.2755 2.4672 2.8498 2.3550 4.9638 4.1848 3.8971 4.6042 1.7758 3.7888 2.5724 3.7887 4.3288
H18 3.1830 2.1761 2.2074 3.0922 3.9617 1.1071 3.4726 2.6896 4.0652 2.5582 2.3550 3.0126 4.1848 2.9750 4.6042 4.7914 1.7758 4.3288 3.7411 2.5724 3.7411
H19 3.3731 2.1877 3.9250 3.5864 2.2073 3.4774 1.1060 2.8431 4.2755 2.4672 4.9638 4.1848 3.8971 4.6042 2.8498 2.3550 3.7888 4.3288 1.7758 3.7888 2.5724
H20 3.1830 2.1761 3.0922 3.9617 2.2074 2.6896 1.1071 3.4726 4.0652 2.5582 4.1848 2.9750 4.6042 4.7914 2.3550 3.0126 2.5724 3.7411 1.7758 4.3288 3.7411
H21 3.3731 2.1877 3.5864 2.2073 3.9250 2.8431 3.4774 1.1060 4.2755 2.4672 3.8971 4.6042 2.8498 2.3550 4.9638 4.1848 3.7887 2.5724 3.7888 4.3288 1.7758
H22 3.1830 2.1761 3.9617 2.2074 3.0922 3.4726 2.6896 1.1071 4.0652 2.5582 4.6042 4.7914 2.3550 3.0126 4.1848 2.9750 4.3288 3.7411 2.5724 3.7411 1.7758
Maximum atom distance is 4.9638Å 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 109.330 C1 C4 C8 109.330
C1 C5 C7 109.330 C2 C6 C3 109.330
C2 C7 C5 109.330 C2 C8 C4 109.330
C3 C1 C4 108.910 C3 C1 C5 108.910
C4 C1 C5 108.910 C6 C2 C7 108.910
C6 C2 C8 108.910 C7 C2 C8 108.910
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.184 C1 C3 H12 109.220
C1 C4 H13 110.184 C1 C4 H14 109.220
C1 C5 H15 110.184 C1 C5 H17 69.556
C2 C6 H17 110.184 C2 C6 H18 109.220
C2 C7 H19 110.184 C2 C7 H20 109.220
C2 C8 H21 110.184 C2 C8 H22 109.220
C3 C1 H9 110.027 C3 C6 H17 110.706
C3 C6 H18 110.653 C4 C1 H9 110.027
C4 C8 H21 110.706 C4 C8 H22 110.653
C5 C1 H9 110.027 C5 C7 H19 110.706
C5 C7 H20 110.653 C6 C2 H10 110.027
C6 C3 H11 110.706 C6 C3 H12 110.653
C7 C2 H10 110.027 C7 C5 H15 110.706
C7 C5 H16 110.653 C8 C2 H10 110.027
C8 C4 H13 110.706 C8 C4 H14 110.653
H11 C3 H12 106.712 H13 C4 H14 106.712
H15 C5 H16 106.712 H17 C6 H18 106.712
H19 C7 H20 106.712 H21 C8 H22 106.712

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