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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1 D3

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2959   0.0000 1.2959 0.0000
C2 0.0000 0.0000 -1.2959   0.0000 -1.2959 0.0000
C3 -0.0280 1.4471 0.7770   1.4471 0.7770 -0.0280
C4 1.2672 -0.6993 0.7770   -0.6993 0.7770 1.2672
C5 -1.2392 -0.7478 0.7770   -0.7478 0.7770 -1.2392
C6 0.0280 1.4471 -0.7770   1.4471 -0.7770 0.0280
C7 -1.2672 -0.6993 -0.7770   -0.6993 -0.7770 -1.2672
C8 1.2392 -0.7478 -0.7770   -0.7478 -0.7770 1.2392
H9 0.0000 0.0000 2.3876   0.0000 2.3876 0.0000
H10 0.0000 0.0000 -2.3876   0.0000 -2.3876 0.0000
H11 0.8132 2.0045 1.1932   2.0045 1.1932 0.8132
H12 -0.9344 1.9433 1.1298   1.9433 1.1298 -0.9344
H13 1.3294 -1.7066 1.1932   -1.7066 1.1932 1.3294
H14 2.1502 -0.1624 1.1298   -0.1624 1.1298 2.1502
H15 -2.1426 -0.2980 1.1932   -0.2980 1.1932 -2.1426
H16 -1.2157 -1.7809 1.1298   -1.7809 1.1298 -1.2157
H17 -0.8132 2.0045 -1.1932   2.0045 -1.1932 -0.8132
H18 0.9344 1.9433 -1.1298   1.9433 -1.1298 0.9344
H19 -1.3294 -1.7066 -1.1932   -1.7066 -1.1932 -1.3294
H20 -2.1502 -0.1624 -1.1298   -0.1624 -1.1298 -2.1502
H21 2.1426 -0.2980 -1.1932   -0.2980 -1.1932 2.1426
H22 1.2157 -1.7809 -1.1298   -1.7809 -1.1298 1.2157
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 2.5917 1.5376 1.5376 1.5376 2.5282 2.5282 2.5282 1.0917 3.6835 2.1657 2.1627 2.1657 2.1627 2.1657 2.1627 3.2978 3.2456 3.2978 3.2456 3.2978 3.2456
C2 2.5917 2.5282 2.5282 2.5282 1.5376 1.5376 1.5376 3.6835 1.0917 3.2978 3.2456 3.2978 3.2456 3.2978 3.2456 2.1657 2.1627 2.1657 2.1627 2.1657 2.1627
C3 1.5376 2.5282 2.5069 2.5069 1.5550 2.9253 2.9729 2.1654 3.4798 1.0917 1.0919 3.4585 2.7312 2.7731 3.4576 2.1930 2.1928 3.9396 3.2756 3.4115 3.9500
C4 1.5376 2.5282 2.5069 2.5069 2.9253 2.9729 1.5550 2.1654 3.4798 2.7731 3.4576 1.0917 1.0919 3.4585 2.7312 3.9396 3.2756 3.4115 3.9500 2.1930 2.1928
C5 1.5376 2.5282 2.5069 2.5069 2.9729 1.5550 2.9253 2.1654 3.4798 3.4585 2.7312 2.7731 3.4576 1.0917 1.0919 3.4115 3.9500 2.1930 2.1928 3.9396 3.2756
C6 2.5282 1.5376 1.5550 2.9253 2.9729 2.5069 2.5069 3.4798 2.1654 2.1930 2.1928 3.9396 3.2756 3.4115 3.9500 1.0917 1.0919 3.4585 2.7312 2.7731 3.4576
C7 2.5282 1.5376 2.9253 2.9729 1.5550 2.5069 2.5069 3.4798 2.1654 3.9396 3.2756 3.4115 3.9500 2.1930 2.1928 2.7731 3.4576 1.0917 1.0919 3.4585 2.7312
C8 2.5282 1.5376 2.9729 1.5550 2.9253 2.5069 2.5069 3.4798 2.1654 3.4115 3.9500 2.1930 2.1928 3.9396 3.2756 3.4585 2.7312 2.7731 3.4576 1.0917 1.0919
H9 1.0917 3.6835 2.1654 2.1654 2.1654 3.4798 3.4798 3.4798 4.7752 2.4710 2.4963 2.4710 2.4963 2.4710 2.4963 4.1835 4.1257 4.1835 4.1257 4.1835 4.1257
H10 3.6835 1.0917 3.4798 3.4798 3.4798 2.1654 2.1654 2.1654 4.7752 4.1835 4.1257 4.1835 4.1257 4.1835 4.1257 2.4710 2.4963 2.4710 2.4963 2.4710 2.4963
H11 2.1657 3.2978 1.0917 2.7731 3.4585 2.1930 3.9396 3.4115 2.4710 4.1835 1.7499 3.7468 2.5470 3.7468 4.2954 2.8880 2.3270 4.9049 4.3444 3.5727 4.4596
H12 2.1627 3.2456 1.0919 3.4576 2.7312 2.1928 3.2756 3.9500 2.4963 4.1257 1.7499 4.2954 3.7348 2.5470 3.7348 2.3270 2.9324 4.3444 3.3193 4.4596 4.8579
H13 2.1657 3.2978 3.4585 1.0917 2.7731 3.9396 3.4115 2.1930 2.4710 4.1835 3.7468 4.2954 1.7499 3.7468 2.5470 4.9049 4.3444 3.5727 4.4596 2.8880 2.3270
H14 2.1627 3.2456 2.7312 1.0919 3.4576 3.2756 3.9500 2.1928 2.4963 4.1257 2.5470 3.7348 1.7499 4.2954 3.7348 4.3444 3.3193 4.4596 4.8579 2.3270 2.9324
H15 2.1657 3.2978 2.7731 3.4585 1.0917 3.4115 2.1930 3.9396 2.4710 4.1835 3.7468 2.5470 3.7468 4.2954 1.7499 3.5727 4.4596 2.8880 2.3270 4.9049 4.3444
H16 2.1627 3.2456 3.4576 2.7312 1.0919 3.9500 2.1928 3.2756 2.4963 4.1257 4.2954 3.7348 2.5470 3.7348 1.7499 4.4596 4.8579 2.3270 2.9324 4.3444 3.3193
H17 3.2978 2.1657 2.1930 3.9396 3.4115 1.0917 2.7731 3.4585 4.1835 2.4710 2.8880 2.3270 4.9049 4.3444 3.5727 4.4596 1.7499 3.7468 2.5470 3.7468 4.2954
H18 3.2456 2.1627 2.1928 3.2756 3.9500 1.0919 3.4576 2.7312 4.1257 2.4963 2.3270 2.9324 4.3444 3.3193 4.4596 4.8579 1.7499 4.2954 3.7348 2.5470 3.7348
H19 3.2978 2.1657 3.9396 3.4115 2.1930 3.4585 1.0917 2.7731 4.1835 2.4710 4.9049 4.3444 3.5727 4.4596 2.8880 2.3270 3.7468 4.2954 1.7499 3.7468 2.5470
H20 3.2456 2.1627 3.2756 3.9500 2.1928 2.7312 1.0919 3.4576 4.1257 2.4963 4.3444 3.3193 4.4596 4.8579 2.3270 2.9324 2.5470 3.7348 1.7499 4.2954 3.7348
H21 3.2978 2.1657 3.4115 2.1930 3.9396 2.7731 3.4585 1.0917 4.1835 2.4710 3.5727 4.4596 2.8880 2.3270 4.9049 4.3444 3.7468 2.5470 3.7468 4.2954 1.7499
H22 3.2456 2.1627 3.9500 2.1928 3.2756 3.4576 2.7312 1.0919 4.1257 2.4963 4.4596 4.8579 2.3270 2.9324 4.3444 3.3193 4.2954 3.7348 2.5470 3.7348 1.7499
Maximum atom distance is 4.9049Å 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 109.670 C1 C4 C8 109.670
C1 C5 C7 109.670 C2 C6 C3 109.670
C2 C7 C5 109.670 C2 C8 C4 109.670
C3 C1 C4 109.218 C3 C1 C5 109.218
C4 C1 C5 109.218 C6 C2 C7 109.218
C6 C2 C8 109.218 C7 C2 C8 109.218
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.747 C1 C3 H12 109.498
C1 C4 H13 109.747 C1 C4 H14 109.498
C1 C5 H15 109.747 C1 C5 H17 72.655
C2 C6 H17 109.747 C2 C6 H18 109.498
C2 C7 H19 109.747 C2 C7 H20 109.498
C2 C8 H21 109.747 C2 C8 H22 109.498
C3 C1 H9 109.723 C3 C6 H17 110.688
C3 C6 H18 110.662 C4 C1 H9 109.723
C4 C8 H21 110.688 C4 C8 H22 110.662
C5 C1 H9 109.723 C5 C7 H19 110.688
C5 C7 H20 110.662 C6 C2 H10 109.723
C6 C3 H11 110.688 C6 C3 H12 110.662
C7 C2 H10 109.723 C7 C5 H15 110.688
C7 C5 H16 110.662 C8 C2 H10 109.723
C8 C4 H13 110.688 C8 C4 H14 110.662
H11 C3 H12 106.525 H13 C4 H14 106.525
H15 C5 H16 106.525 H17 C6 H18 106.525
H19 C7 H20 106.525 H21 C8 H22 106.525

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