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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

MP3=FULL/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 1.2943   1.2943 -0.0000 0.0000
C2 0.0000 0.0000 -1.2943   -1.2943 0.0000 -0.0000
C3 -0.0339 1.4442 0.7757   0.7757 1.4442 0.0339
C4 1.2677 -0.6928 0.7757   0.7757 -0.6928 -1.2677
C5 -1.2338 -0.7514 0.7757   0.7757 -0.7514 1.2338
C6 0.0339 1.4442 -0.7757   -0.7757 1.4442 -0.0339
C7 -1.2677 -0.6928 -0.7757   -0.7757 -0.6928 1.2677
C8 1.2338 -0.7514 -0.7757   -0.7757 -0.7514 -1.2338
H9 0.0000 0.0000 2.3850   2.3850 -0.0000 0.0000
H10 0.0000 0.0000 -2.3850   -2.3850 0.0000 -0.0000
H11 0.8020 2.0036 1.1978   1.1978 2.0036 -0.8020
H12 -0.9466 1.9316 1.1220   1.1220 1.9316 0.9466
H13 1.3341 -1.6964 1.1978   1.1978 -1.6964 -1.3341
H14 2.1461 -0.1460 1.1220   1.1220 -0.1460 -2.1461
H15 -2.1362 -0.3072 1.1978   1.1978 -0.3072 2.1362
H16 -1.1995 -1.7856 1.1220   1.1220 -1.7856 1.1995
H17 -0.8020 2.0036 -1.1978   -1.1978 2.0036 0.8020
H18 0.9466 1.9316 -1.1220   -1.1220 1.9316 -0.9466
H19 -1.3341 -1.6964 -1.1978   -1.1978 -1.6964 1.3341
H20 -2.1461 -0.1460 -1.1220   -1.1220 -0.1460 2.1461
H21 2.1362 -0.3072 -1.1978   -1.1978 -0.3072 -2.1362
H22 1.1995 -1.7856 -1.1220   -1.1220 -1.7856 -1.1995
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 2.5886 1.5349 1.5349 1.5349 2.5242 2.5242 2.5242 1.0907 3.6794 2.1603 2.1579 2.1603 2.1579 2.1603 2.1579 3.2967 3.2350 3.2967 3.2350 3.2967 3.2350
C2 2.5886 2.5242 2.5242 2.5242 1.5349 1.5349 1.5349 3.6794 1.0907 3.2967 3.2350 3.2967 3.2350 3.2967 3.2350 2.1603 2.1579 2.1603 2.1579 2.1603 2.1579
C3 1.5349 2.5242 2.5021 2.5021 1.5528 2.9147 2.9723 2.1626 3.4752 1.0908 1.0911 3.4515 2.7205 2.7686 3.4511 2.1903 2.1909 3.9305 3.2544 3.4163 3.9438
C4 1.5349 2.5242 2.5021 2.5021 2.9147 2.9723 1.5528 2.1626 3.4752 2.7686 3.4511 1.0908 1.0911 3.4515 2.7205 3.9305 3.2544 3.4163 3.9438 2.1903 2.1909
C5 1.5349 2.5242 2.5021 2.5021 2.9723 1.5528 2.9147 2.1626 3.4752 3.4515 2.7205 2.7686 3.4511 1.0908 1.0911 3.4163 3.9438 2.1903 2.1909 3.9305 3.2544
C6 2.5242 1.5349 1.5528 2.9147 2.9723 2.5021 2.5021 3.4752 2.1626 2.1903 2.1909 3.9305 3.2544 3.4163 3.9438 1.0908 1.0911 3.4515 2.7205 2.7686 3.4511
C7 2.5242 1.5349 2.9147 2.9723 1.5528 2.5021 2.5021 3.4752 2.1626 3.9305 3.2544 3.4163 3.9438 2.1903 2.1909 2.7686 3.4511 1.0908 1.0911 3.4515 2.7205
C8 2.5242 1.5349 2.9723 1.5528 2.9147 2.5021 2.5021 3.4752 2.1626 3.4163 3.9438 2.1903 2.1909 3.9305 3.2544 3.4515 2.7205 2.7686 3.4511 1.0908 1.0911
H9 1.0907 3.6794 2.1626 2.1626 2.1626 3.4752 3.4752 3.4752 4.7701 2.4632 2.4944 2.4632 2.4944 2.4632 2.4944 4.1826 4.1142 4.1826 4.1142 4.1826 4.1142
H10 3.6794 1.0907 3.4752 3.4752 3.4752 2.1626 2.1626 2.1626 4.7701 4.1826 4.1142 4.1826 4.1142 4.1826 4.1142 2.4632 2.4944 2.4632 2.4944 2.4632 2.4944
H11 2.1603 3.2967 1.0908 2.7686 3.4515 2.1903 3.9305 3.4163 2.4632 4.1826 1.7518 3.7381 2.5363 3.7381 4.2860 2.8830 2.3254 4.8981 4.3236 3.5858 4.4606
H12 2.1579 3.2350 1.0911 3.4511 2.7205 2.1909 3.2544 3.9438 2.4944 4.1142 1.7518 4.2860 3.7257 2.5363 3.7257 2.3254 2.9359 4.3236 3.2849 4.4606 4.8434
H13 2.1603 3.2967 3.4515 1.0908 2.7686 3.9305 3.4163 2.1903 2.4632 4.1826 3.7381 4.2860 1.7518 3.7381 2.5363 4.8981 4.3236 3.5858 4.4606 2.8830 2.3254
H14 2.1579 3.2350 2.7205 1.0911 3.4511 3.2544 3.9438 2.1909 2.4944 4.1142 2.5363 3.7257 1.7518 4.2860 3.7257 4.3236 3.2849 4.4606 4.8434 2.3254 2.9359
H15 2.1603 3.2967 2.7686 3.4515 1.0908 3.4163 2.1903 3.9305 2.4632 4.1826 3.7381 2.5363 3.7381 4.2860 1.7518 3.5858 4.4606 2.8830 2.3254 4.8981 4.3236
H16 2.1579 3.2350 3.4511 2.7205 1.0911 3.9438 2.1909 3.2544 2.4944 4.1142 4.2860 3.7257 2.5363 3.7257 1.7518 4.4606 4.8434 2.3254 2.9359 4.3236 3.2849
H17 3.2967 2.1603 2.1903 3.9305 3.4163 1.0908 2.7686 3.4515 4.1826 2.4632 2.8830 2.3254 4.8981 4.3236 3.5858 4.4606 1.7518 3.7381 2.5363 3.7381 4.2860
H18 3.2350 2.1579 2.1909 3.2544 3.9438 1.0911 3.4511 2.7205 4.1142 2.4944 2.3254 2.9359 4.3236 3.2849 4.4606 4.8434 1.7518 4.2860 3.7257 2.5363 3.7257
H19 3.2967 2.1603 3.9305 3.4163 2.1903 3.4515 1.0908 2.7686 4.1826 2.4632 4.8981 4.3236 3.5858 4.4606 2.8830 2.3254 3.7381 4.2860 1.7518 3.7381 2.5363
H20 3.2350 2.1579 3.2544 3.9438 2.1909 2.7205 1.0911 3.4511 4.1142 2.4944 4.3236 3.2849 4.4606 4.8434 2.3254 2.9359 2.5363 3.7257 1.7518 4.2860 3.7257
H21 3.2967 2.1603 3.4163 2.1903 3.9305 2.7686 3.4515 1.0908 4.1826 2.4632 3.5858 4.4606 2.8830 2.3254 4.8981 4.3236 3.7381 2.5363 3.7381 4.2860 1.7518
H22 3.2350 2.1579 3.9438 2.1909 3.2544 3.4511 2.7205 1.0911 4.1142 2.4944 4.4606 4.8434 2.3254 2.9359 4.3236 3.2849 4.2860 3.7257 2.5363 3.7257 1.7518
Maximum atom distance is 4.8981Å 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 109.671 C1 C4 C8 109.671
C1 C5 C7 109.671 C2 C6 C3 109.671
C2 C7 C5 109.671 C2 C8 C4 109.671
C3 C1 C4 109.192 C3 C1 C5 109.192
C4 C1 C5 109.192 C6 C2 C7 109.192
C6 C2 C8 109.192 C7 C2 C8 109.192
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.565 C1 C3 H12 109.358
C1 C4 H13 109.565 C1 C4 H14 109.358
C1 C5 H15 109.565 C1 C5 H17 72.470
C2 C6 H17 109.565 C2 C6 H18 109.358
C2 C7 H19 109.565 C2 C7 H20 109.358
C2 C8 H21 109.565 C2 C8 H22 109.358
C3 C1 H9 109.749 C3 C6 H17 110.680
C3 C6 H18 110.707 C4 C1 H9 109.749
C4 C8 H21 110.680 C4 C8 H22 110.707
C5 C1 H9 109.749 C5 C7 H19 110.680
C5 C7 H20 110.707 C6 C2 H10 109.749
C6 C3 H11 110.680 C6 C3 H12 110.707
C7 C2 H10 109.749 C7 C5 H15 110.680
C7 C5 H16 110.707 C8 C2 H10 109.749
C8 C4 H13 110.680 C8 C4 H14 110.707
H11 C3 H12 106.808 H13 C4 H14 106.808
H15 C5 H16 106.808 H17 C6 H18 106.808
H19 C7 H20 106.808 H21 C8 H22 106.808

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