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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

MP2/6-31+G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2923   0.0000 1.2923 0.0000
C2 0.0000 0.0000 -1.2923   0.0000 -1.2923 0.0000
C3 -0.1264 1.4345 0.7636   1.4345 0.7636 -0.1264
C4 1.3055 -0.6078 0.7636   -0.6078 0.7636 1.3055
C5 -1.1791 -0.8267 0.7636   -0.8267 0.7636 -1.1791
C6 0.1264 1.4345 -0.7636   1.4345 -0.7636 0.1264
C7 -1.3055 -0.6078 -0.7636   -0.6078 -0.7636 -1.3055
C8 1.1791 -0.8267 -0.7636   -0.8267 -0.7636 1.1791
H9 0.0000 0.0000 2.3858   0.0000 2.3858 0.0000
H10 0.0000 0.0000 -2.3858   0.0000 -2.3858 0.0000
H11 0.5830 2.0910 1.2740   2.0910 1.2740 0.5830
H12 -1.1271 1.8150 0.9892   1.8150 0.9892 -1.1271
H13 1.5194 -1.5504 1.2740   -1.5504 1.2740 1.5194
H14 2.1354 0.0686 0.9892   0.0686 0.9892 2.1354
H15 -2.1024 -0.5406 1.2740   -0.5406 1.2740 -2.1024
H16 -1.0083 -1.8836 0.9892   -1.8836 0.9892 -1.0083
H17 -0.5830 2.0910 -1.2740   2.0910 -1.2740 -0.5830
H18 1.1271 1.8150 -0.9892   1.8150 -0.9892 1.1271
H19 -1.5194 -1.5504 -1.2740   -1.5504 -1.2740 -1.5193
H20 -2.1354 0.0686 -0.9892   0.0686 -0.9892 -2.1354
H21 2.1024 -0.5406 -1.2740   -0.5406 -1.2740 2.1024
H22 1.0083 -1.8836 -0.9892   -1.8836 -0.9892 1.0083
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 2.5846 1.5341 1.5341 1.5341 2.5101 2.5101 2.5101 1.0935 3.6780 2.1708 2.1579 2.1708 2.1579 2.1708 2.1579 3.3612 3.1256 3.3612 3.1256 3.3612 3.1256
C2 2.5846 2.5101 2.5101 2.5101 1.5341 1.5341 1.5341 3.6780 1.0935 3.3612 3.1256 3.3612 3.1256 3.3612 3.1256 2.1708 2.1579 2.1708 2.1579 2.1708 2.1579
C3 1.5341 2.5101 2.4943 2.4943 1.5480 2.8096 3.0249 2.1692 3.4630 1.0930 1.0941 3.4465 2.6518 2.8401 3.4407 2.1889 2.1882 3.8732 2.9957 3.6083 3.9204
C4 1.5341 2.5101 2.4943 2.4943 2.8096 3.0249 1.5480 2.1692 3.4630 2.8401 3.4407 1.0930 1.0941 3.4465 2.6518 3.8732 2.9957 3.6083 3.9204 2.1889 2.1882
C5 1.5341 2.5101 2.4943 2.4943 3.0249 1.5480 2.8096 2.1692 3.4630 3.4465 2.6518 2.8401 3.4407 1.0930 1.0941 3.6083 3.9204 2.1889 2.1882 3.8732 2.9957
C6 2.5101 1.5341 1.5480 2.8096 3.0249 2.4943 2.4943 3.4630 2.1692 2.1889 2.1882 3.8732 2.9957 3.6083 3.9204 1.0930 1.0941 3.4465 2.6518 2.8401 3.4407
C7 2.5101 1.5341 2.8096 3.0249 1.5480 2.4943 2.4943 3.4630 2.1692 3.8732 2.9957 3.6083 3.9204 2.1889 2.1882 2.8401 3.4407 1.0930 1.0941 3.4465 2.6518
C8 2.5101 1.5341 3.0249 1.5480 2.8096 2.4943 2.4943 3.4630 2.1692 3.6083 3.9204 2.1889 2.1882 3.8732 2.9957 3.4465 2.6518 2.8401 3.4407 1.0930 1.0941
H9 1.0935 3.6780 2.1692 2.1692 2.1692 3.4630 3.4630 3.4630 4.7715 2.4389 2.5524 2.4389 2.5524 2.4389 2.5524 4.2551 3.9943 4.2551 3.9943 4.2551 3.9943
H10 3.6780 1.0935 3.4630 3.4630 3.4630 2.1692 2.1692 2.1692 4.7715 4.2551 3.9943 4.2551 3.9943 4.2551 3.9943 2.4389 2.5524 2.4389 2.5524 2.4389 2.5524
H11 2.1708 3.3612 1.0930 2.8401 3.4465 2.1889 3.8732 3.6083 2.4389 4.2551 1.7555 3.7598 2.5653 3.7598 4.2907 2.8021 2.3439 4.9165 4.0745 3.9656 4.5934
H12 2.1579 3.1256 1.0941 3.4407 2.6518 2.1882 2.9957 3.9204 2.5524 3.9943 1.7555 4.2907 3.7005 2.5653 3.7005 2.3439 2.9992 4.0745 2.8249 4.5934 4.7067
H13 2.1708 3.3612 3.4465 1.0930 2.8401 3.8732 3.6083 2.1889 2.4389 4.2551 3.7598 4.2907 1.7555 3.7598 2.5653 4.9165 4.0745 3.9656 4.5934 2.8021 2.3439
H14 2.1579 3.1256 2.6518 1.0941 3.4407 2.9957 3.9204 2.1882 2.5524 3.9943 2.5653 3.7005 1.7555 4.2907 3.7005 4.0745 2.8249 4.5934 4.7067 2.3439 2.9992
H15 2.1708 3.3612 2.8401 3.4465 1.0930 3.6083 2.1889 3.8732 2.4389 4.2551 3.7598 2.5653 3.7598 4.2907 1.7555 3.9656 4.5934 2.8021 2.3439 4.9165 4.0745
H16 2.1579 3.1256 3.4407 2.6518 1.0941 3.9204 2.1882 2.9957 2.5524 3.9943 4.2907 3.7005 2.5653 3.7005 1.7555 4.5934 4.7067 2.3439 2.9992 4.0745 2.8249
H17 3.3612 2.1708 2.1889 3.8732 3.6083 1.0930 2.8401 3.4465 4.2551 2.4389 2.8021 2.3439 4.9165 4.0745 3.9656 4.5934 1.7555 3.7598 2.5653 3.7598 4.2907
H18 3.1256 2.1579 2.1882 2.9957 3.9204 1.0941 3.4407 2.6518 3.9943 2.5524 2.3439 2.9992 4.0745 2.8249 4.5934 4.7067 1.7555 4.2907 3.7005 2.5653 3.7005
H19 3.3612 2.1708 3.8732 3.6083 2.1889 3.4465 1.0930 2.8401 4.2551 2.4389 4.9165 4.0745 3.9656 4.5934 2.8021 2.3439 3.7598 4.2907 1.7555 3.7598 2.5653
H20 3.1256 2.1579 2.9957 3.9204 2.1882 2.6518 1.0941 3.4407 3.9943 2.5524 4.0745 2.8249 4.5934 4.7067 2.3439 2.9992 2.5653 3.7005 1.7555 4.2907 3.7005
H21 3.3612 2.1708 3.6083 2.1889 3.8732 2.8401 3.4465 1.0930 4.2551 2.4389 3.9656 4.5934 2.8021 2.3439 4.9165 4.0745 3.7598 2.5653 3.7598 4.2907 1.7555
H22 3.1256 2.1579 3.9204 2.1882 2.9957 3.4407 2.6518 1.0941 3.9943 2.5524 4.5934 4.7067 2.3439 2.9992 4.0745 2.8249 4.2907 3.7005 2.5653 3.7005 1.7555
Maximum atom distance is 4.9165Å 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 109.059 C1 C4 C8 109.059
C1 C5 C7 109.059 C2 C6 C3 109.059
C2 C7 C5 109.059 C2 C8 C4 109.059
C3 C1 C4 108.775 C3 C1 C5 108.775
C4 C1 C5 108.775 C6 C2 C7 108.775
C6 C2 C8 108.775 C7 C2 C8 108.775
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.320 C1 C3 H12 109.237
C1 C4 H13 110.320 C1 C4 H14 109.237
C1 C5 H15 110.320 C1 C5 H17 68.399
C2 C6 H17 110.320 C2 C6 H18 109.237
C2 C7 H19 110.320 C2 C7 H20 109.237
C2 C8 H21 110.320 C2 C8 H22 109.237
C3 C1 H9 110.159 C3 C6 H17 110.775
C3 C6 H18 110.654 C4 C1 H9 110.159
C4 C8 H21 110.775 C4 C8 H22 110.654
C5 C1 H9 110.159 C5 C7 H19 110.775
C5 C7 H20 110.654 C6 C2 H10 110.159
C6 C3 H11 110.775 C6 C3 H12 110.654
C7 C2 H10 110.159 C7 C5 H15 110.775
C7 C5 H16 110.654 C8 C2 H10 110.159
C8 C4 H13 110.775 C8 C4 H14 110.654
H11 C3 H12 106.770 H13 C4 H14 106.770
H15 C5 H16 106.770 H17 C6 H18 106.770
H19 C7 H20 106.770 H21 C8 H22 106.770

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