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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

B3LYP/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3048   0.0000 1.3048 0.0000
C2 0.0000 0.0000 -1.3048   0.0000 -1.3048 0.0000
C3 -0.0326 1.4565 0.7830   1.4565 0.7830 -0.0326
C4 1.2777 -0.7000 0.7830   -0.7000 0.7830 1.2777
C5 -1.2451 -0.7565 0.7830   -0.7565 0.7830 -1.2451
C6 0.0326 1.4565 -0.7830   1.4565 -0.7830 0.0326
C7 -1.2777 -0.7000 -0.7830   -0.7000 -0.7830 -1.2777
C8 1.2451 -0.7565 -0.7830   -0.7565 -0.7830 1.2451
H9 0.0000 0.0000 2.4015   0.0000 2.4015 0.0000
H10 0.0000 0.0000 -2.4015   0.0000 -2.4015 0.0000
H11 0.8136 2.0139 1.2017   2.0139 1.2017 0.8136
H12 -0.9525 1.9436 1.1281   1.9436 1.1281 -0.9525
H13 1.3373 -1.7115 1.2017   -1.7115 1.2017 1.3373
H14 2.1594 -0.1469 1.1281   -0.1469 1.1281 2.1594
H15 -2.1509 -0.3024 1.2017   -0.3024 1.2017 -2.1509
H16 -1.2069 -1.7967 1.1281   -1.7967 1.1281 -1.2069
H17 -0.8136 2.0139 -1.2017   2.0139 -1.2017 -0.8136
H18 0.9525 1.9436 -1.1281   1.9436 -1.1281 0.9525
H19 -1.3373 -1.7115 -1.2017   -1.7115 -1.2017 -1.3373
H20 -2.1594 -0.1469 -1.1281   -0.1469 -1.1281 -2.1594
H21 2.1509 -0.3024 -1.2017   -0.3024 -1.2017 2.1509
H22 1.2069 -1.7967 -1.1281   -1.7967 -1.1281 1.2069
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 2.6095 1.5475 1.5475 1.5475 2.5458 2.5458 2.5458 1.0968 3.7063 2.1745 2.1716 2.1745 2.1716 2.1745 2.1716 3.3166 3.2563 3.3166 3.2563 3.3166 3.2563
C2 2.6095 2.5458 2.5458 2.5458 1.5475 1.5475 1.5475 3.7063 1.0968 3.3166 3.2563 3.3166 3.2563 3.3166 3.2563 2.1745 2.1716 2.1745 2.1716 2.1745 2.1716
C3 1.5475 2.5458 2.5234 2.5234 1.5673 2.9416 2.9970 2.1777 3.5019 1.0963 1.0967 3.4768 2.7377 2.7850 3.4759 2.2044 2.2045 3.9595 3.2782 3.4351 3.9714
C4 1.5475 2.5458 2.5234 2.5234 2.9416 2.9970 1.5673 2.1777 3.5019 2.7850 3.4759 1.0963 1.0967 3.4768 2.7377 3.9595 3.2782 3.4351 3.9714 2.2044 2.2045
C5 1.5475 2.5458 2.5234 2.5234 2.9970 1.5673 2.9416 2.1777 3.5019 3.4768 2.7377 2.7850 3.4759 1.0963 1.0967 3.4351 3.9714 2.2044 2.2045 3.9595 3.2782
C6 2.5458 1.5475 1.5673 2.9416 2.9970 2.5234 2.5234 3.5019 2.1777 2.2044 2.2045 3.9595 3.2782 3.4351 3.9714 1.0963 1.0967 3.4768 2.7377 2.7850 3.4759
C7 2.5458 1.5475 2.9416 2.9970 1.5673 2.5234 2.5234 3.5019 2.1777 3.9595 3.2782 3.4351 3.9714 2.2044 2.2045 2.7850 3.4759 1.0963 1.0967 3.4768 2.7377
C8 2.5458 1.5475 2.9970 1.5673 2.9416 2.5234 2.5234 3.5019 2.1777 3.4351 3.9714 2.2044 2.2045 3.9595 3.2782 3.4768 2.7377 2.7850 3.4759 1.0963 1.0967
H9 1.0968 3.7063 2.1777 2.1777 2.1777 3.5019 3.5019 3.5019 4.8031 2.4814 2.5112 2.4814 2.5112 2.4814 2.5112 4.2072 4.1405 4.2072 4.1405 4.2072 4.1405
H10 3.7063 1.0968 3.5019 3.5019 3.5019 2.1777 2.1777 2.1777 4.8031 4.2072 4.1405 4.2072 4.1405 4.2072 4.1405 2.4814 2.5112 2.4814 2.5112 2.4814 2.5112
H11 2.1745 3.3166 1.0963 2.7850 3.4768 2.2044 3.9595 3.4351 2.4814 4.2072 1.7690 3.7621 2.5467 3.7621 4.3137 2.9024 2.3350 4.9276 4.3515 3.5958 4.4837
H12 2.1716 3.2563 1.0967 3.4759 2.7377 2.2045 3.2782 3.9714 2.5112 4.1405 1.7690 4.3137 3.7489 2.5467 3.7489 2.3350 2.9530 4.3515 3.3041 4.4837 4.8727
H13 2.1745 3.3166 3.4768 1.0963 2.7850 3.9595 3.4351 2.2044 2.4814 4.2072 3.7621 4.3137 1.7690 3.7621 2.5467 4.9276 4.3515 3.5958 4.4837 2.9024 2.3350
H14 2.1716 3.2563 2.7377 1.0967 3.4759 3.2782 3.9714 2.2045 2.5112 4.1405 2.5467 3.7489 1.7690 4.3137 3.7489 4.3515 3.3041 4.4837 4.8727 2.3350 2.9530
H15 2.1745 3.3166 2.7850 3.4768 1.0963 3.4351 2.2044 3.9595 2.4814 4.2072 3.7621 2.5467 3.7621 4.3137 1.7690 3.5958 4.4837 2.9024 2.3350 4.9276 4.3515
H16 2.1716 3.2563 3.4759 2.7377 1.0967 3.9714 2.2045 3.2782 2.5112 4.1405 4.3137 3.7489 2.5467 3.7489 1.7690 4.4837 4.8727 2.3350 2.9530 4.3515 3.3041
H17 3.3166 2.1745 2.2044 3.9595 3.4351 1.0963 2.7850 3.4768 4.2072 2.4814 2.9024 2.3350 4.9276 4.3515 3.5958 4.4837 1.7690 3.7621 2.5467 3.7621 4.3137
H18 3.2563 2.1716 2.2045 3.2782 3.9714 1.0967 3.4759 2.7377 4.1405 2.5112 2.3350 2.9530 4.3515 3.3041 4.4837 4.8727 1.7690 4.3137 3.7489 2.5467 3.7489
H19 3.3166 2.1745 3.9595 3.4351 2.2044 3.4768 1.0963 2.7850 4.2072 2.4814 4.9276 4.3515 3.5958 4.4837 2.9024 2.3350 3.7621 4.3137 1.7690 3.7621 2.5467
H20 3.2563 2.1716 3.2782 3.9714 2.2045 2.7377 1.0967 3.4759 4.1405 2.5112 4.3515 3.3041 4.4837 4.8727 2.3350 2.9530 2.5467 3.7489 1.7690 4.3137 3.7489
H21 3.3166 2.1745 3.4351 2.2044 3.9595 2.7850 3.4768 1.0963 4.2072 2.4814 3.5958 4.4837 2.9024 2.3350 4.9276 4.3515 3.7621 2.5467 3.7621 4.3137 1.7690
H22 3.2563 2.1716 3.9714 2.2045 3.2782 3.4759 2.7377 1.0967 4.1405 2.5112 4.4837 4.8727 2.3350 2.9530 4.3515 3.3041 4.3137 3.7489 2.5467 3.7489 1.7690
Maximum atom distance is 4.9276Å between atoms H15 and H21.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.635 C1 C4 C8 109.635
C1 C5 C7 109.635 C2 C6 C3 109.635
C2 C7 C5 109.635 C2 C8 C4 109.635
C3 C1 C4 109.235 C3 C1 C5 109.235
C4 C1 C5 109.235 C6 C2 C7 109.235
C6 C2 C8 109.235 C7 C2 C8 109.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.480 C1 C3 H12 109.239
C1 C4 H13 109.480 C1 C4 H14 109.239
C1 C5 H15 109.480 C1 C5 H17 72.513
C2 C6 H17 109.480 C2 C6 H18 109.239
C2 C7 H19 109.480 C2 C7 H20 109.239
C2 C8 H21 109.480 C2 C8 H22 109.239
C3 C1 H9 109.706 C3 C6 H17 110.458
C3 C6 H18 110.448 C4 C1 H9 109.706
C4 C8 H21 110.458 C4 C8 H22 110.448
C5 C1 H9 109.706 C5 C7 H19 110.458
C5 C7 H20 110.448 C6 C2 H10 109.706
C6 C3 H11 110.458 C6 C3 H12 110.448
C7 C2 H10 109.706 C7 C5 H15 110.458
C7 C5 H16 110.448 C8 C2 H10 109.706
C8 C4 H13 110.458 C8 C4 H14 110.448
H11 C3 H12 107.543 H13 C4 H14 107.543
H15 C5 H16 107.543 H17 C6 H18 107.543
H19 C7 H20 107.543 H21 C8 H22 107.543

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