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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

HF/6-311G*


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2942   1.2942 0.0000 0.0000
C2 0.0000 0.0000 -1.2942   -1.2942 0.0000 0.0000
C3 -0.0452 1.4437 0.7744   0.7744 1.4437 -0.0452
C4 1.2729 -0.6827 0.7744   0.7744 -0.6827 1.2729
C5 -1.2277 -0.7611 0.7744   0.7744 -0.7611 -1.2277
C6 0.0452 1.4437 -0.7744   -0.7744 1.4437 0.0452
C7 -1.2729 -0.6827 -0.7744   -0.7744 -0.6827 -1.2729
C8 1.2277 -0.7611 -0.7744   -0.7744 -0.7611 1.2277
H9 0.0000 0.0000 2.3806   2.3806 0.0000 0.0000
H10 0.0000 0.0000 -2.3806   -2.3806 0.0000 0.0000
H11 0.7686 2.0185 1.2064   1.2064 2.0185 0.7686
H12 -0.9637 1.9206 1.1047   1.1047 1.9206 -0.9637
H13 1.3637 -1.6748 1.2064   1.2064 -1.6748 1.3637
H14 2.1452 -0.1257 1.1047   1.1047 -0.1257 2.1452
H15 -2.1323 -0.3436 1.2064   1.2064 -0.3436 -2.1323
H16 -1.1814 -1.7949 1.1047   1.1047 -1.7949 -1.1814
H17 -0.7686 2.0185 -1.2064   -1.2064 2.0185 -0.7686
H18 0.9637 1.9206 -1.1047   -1.1047 1.9206 0.9637
H19 -1.3637 -1.6748 -1.2064   -1.2064 -1.6748 -1.3637
H20 -2.1452 -0.1257 -1.1047   -1.1047 -0.1257 -2.1452
H21 2.1323 -0.3436 -1.2064   -1.2064 -0.3436 2.1323
H22 1.1814 -1.7949 -1.1047   -1.1047 -1.7949 1.1814
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 2.5884 1.5351 1.5351 1.5351 2.5230 2.5230 2.5230 1.0864 3.6748 2.1616 2.1572 2.1616 2.1572 2.1616 2.1572 3.3042 3.2206 3.3042 3.2206 3.3042 3.2206
C2 2.5884 2.5230 2.5230 2.5230 1.5351 1.5351 1.5351 3.6748 1.0864 3.3042 3.2206 3.3042 3.2206 3.3042 3.2206 2.1616 2.1572 2.1616 2.1572 2.1616 2.1572
C3 1.5351 2.5230 2.5019 2.5019 1.5515 2.9031 2.9800 2.1601 3.4699 1.0859 1.0863 3.4493 2.7148 2.7816 3.4480 2.1856 2.1855 3.9227 3.2255 3.4438 3.9402
C4 1.5351 2.5230 2.5019 2.5019 2.9031 2.9800 1.5515 2.1601 3.4699 2.7816 3.4480 1.0859 1.0863 3.4493 2.7148 3.9227 3.2255 3.4438 3.9402 2.1856 2.1855
C5 1.5351 2.5230 2.5019 2.5019 2.9800 1.5515 2.9031 2.1601 3.4699 3.4493 2.7148 2.7816 3.4480 1.0859 1.0863 3.4438 3.9402 2.1856 2.1855 3.9227 3.2255
C6 2.5230 1.5351 1.5515 2.9031 2.9800 2.5019 2.5019 3.4699 2.1601 2.1856 2.1855 3.9227 3.2255 3.4438 3.9402 1.0859 1.0863 3.4493 2.7148 2.7816 3.4480
C7 2.5230 1.5351 2.9031 2.9800 1.5515 2.5019 2.5019 3.4699 2.1601 3.9227 3.2255 3.4438 3.9402 2.1856 2.1855 2.7816 3.4480 1.0859 1.0863 3.4493 2.7148
C8 2.5230 1.5351 2.9800 1.5515 2.9031 2.5019 2.5019 3.4699 2.1601 3.4438 3.9402 2.1856 2.1855 3.9227 3.2255 3.4493 2.7148 2.7816 3.4480 1.0859 1.0863
H9 1.0864 3.6748 2.1601 2.1601 2.1601 3.4699 3.4699 3.4699 4.7612 2.4584 2.4991 2.4584 2.4991 2.4584 2.4991 4.1870 4.0945 4.1870 4.0945 4.1870 4.0945
H10 3.6748 1.0864 3.4699 3.4699 3.4699 2.1601 2.1601 2.1601 4.7612 4.1870 4.0945 4.1870 4.0945 4.1870 4.0945 2.4584 2.4991 2.4584 2.4991 2.4584 2.4991
H11 2.1616 3.3042 1.0859 2.7816 3.4493 2.1856 3.9227 3.4438 2.4584 4.1870 1.7380 3.7409 2.5500 3.7409 4.2843 2.8608 2.3214 4.8998 4.2928 3.6415 4.4781
H12 2.1572 3.2206 1.0863 3.4480 2.7148 2.1855 3.2255 3.9402 2.4991 4.0945 1.7380 4.2842 3.7219 2.5500 3.7219 2.3214 2.9320 4.2928 3.2349 4.4781 4.8258
H13 2.1616 3.3042 3.4493 1.0859 2.7816 3.9227 3.4438 2.1856 2.4584 4.1870 3.7409 4.2842 1.7380 3.7409 2.5500 4.8998 4.2928 3.6415 4.4781 2.8608 2.3214
H14 2.1572 3.2206 2.7148 1.0863 3.4480 3.2255 3.9402 2.1855 2.4991 4.0945 2.5500 3.7219 1.7380 4.2843 3.7219 4.2928 3.2349 4.4781 4.8258 2.3214 2.9320
H15 2.1616 3.3042 2.7816 3.4493 1.0859 3.4438 2.1856 3.9227 2.4584 4.1870 3.7409 2.5500 3.7409 4.2843 1.7380 3.6415 4.4781 2.8608 2.3214 4.8998 4.2928
H16 2.1572 3.2206 3.4480 2.7148 1.0863 3.9402 2.1855 3.2255 2.4991 4.0945 4.2843 3.7219 2.5500 3.7219 1.7380 4.4781 4.8258 2.3214 2.9320 4.2928 3.2349
H17 3.3042 2.1616 2.1856 3.9227 3.4438 1.0859 2.7816 3.4493 4.1870 2.4584 2.8608 2.3214 4.8998 4.2928 3.6415 4.4781 1.7380 3.7409 2.5500 3.7409 4.2843
H18 3.2206 2.1572 2.1855 3.2255 3.9402 1.0863 3.4480 2.7148 4.0945 2.4991 2.3214 2.9320 4.2928 3.2349 4.4781 4.8258 1.7380 4.2842 3.7219 2.5500 3.7219
H19 3.3042 2.1616 3.9227 3.4438 2.1856 3.4493 1.0859 2.7816 4.1870 2.4584 4.8998 4.2928 3.6415 4.4781 2.8608 2.3214 3.7409 4.2842 1.7380 3.7409 2.5500
H20 3.2206 2.1572 3.2255 3.9402 2.1855 2.7148 1.0863 3.4480 4.0945 2.4991 4.2928 3.2349 4.4781 4.8258 2.3214 2.9320 2.5500 3.7219 1.7380 4.2843 3.7219
H21 3.3042 2.1616 3.4438 2.1856 3.9227 2.7816 3.4493 1.0859 4.1870 2.4584 3.6415 4.4781 2.8608 2.3214 4.8998 4.2928 3.7409 2.5500 3.7409 4.2843 1.7380
H22 3.2206 2.1572 3.9402 2.1855 3.2255 3.4480 2.7148 1.0863 4.0945 2.4991 4.4781 4.8258 2.3214 2.9320 4.2928 3.2349 4.2843 3.7219 2.5500 3.7219 1.7380
Maximum atom distance is 4.8998Å 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 109.652 C1 C4 C8 109.652
C1 C5 C7 109.652 C2 C6 C3 109.652
C2 C7 C5 109.652 C2 C8 C4 109.652
C3 C1 C4 109.149 C3 C1 C5 109.149
C4 C1 C5 109.149 C6 C2 C7 109.149
C6 C2 C8 109.149 C7 C2 C8 109.149
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.936 C1 C3 H12 109.561
C1 C4 H13 109.936 C1 C4 H14 109.561
C1 C5 H15 109.936 C1 C5 H17 71.821
C2 C6 H17 109.936 C2 C6 H18 109.561
C2 C7 H19 109.936 C2 C7 H20 109.561
C2 C8 H21 109.936 C2 C8 H22 109.561
C3 C1 H9 109.792 C3 C6 H17 110.694
C3 C6 H18 110.661 C4 C1 H9 109.792
C4 C8 H21 110.694 C4 C8 H22 110.661
C5 C1 H9 109.792 C5 C7 H19 110.694
C5 C7 H20 110.661 C6 C2 H10 109.792
C6 C3 H11 110.694 C6 C3 H12 110.661
C7 C2 H10 109.792 C7 C5 H15 110.694
C7 C5 H16 110.661 C8 C2 H10 109.792
C8 C4 H13 110.694 C8 C4 H14 110.661
H11 C3 H12 106.283 H13 C4 H14 106.283
H15 C5 H16 106.283 H17 C6 H18 106.283
H19 C7 H20 106.283 H21 C8 H22 106.283

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