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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

mPW1PW91/3-21G


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2979   1.2979 0.0000 0.0000
C2 0.0000 0.0000 -1.2979   -1.2979 0.0000 0.0000
C3 -0.0544 1.4472 0.7770   0.7770 1.3832 0.4293
C4 1.2805 -0.6765 0.7770   0.7770 -1.0634 0.9832
C5 -1.2262 -0.7707 0.7770   0.7770 -0.3198 -1.4125
C6 0.0544 1.4472 -0.7770   -0.7770 1.3471 0.5319
C7 -1.2805 -0.6765 -0.7770   -0.7770 -0.2129 -1.4325
C8 1.2262 -0.7707 -0.7770   -0.7770 -1.1341 0.9007
H9 0.0000 0.0000 2.3944   2.3944 0.0000 0.0000
H10 0.0000 0.0000 -2.3944   -2.3944 0.0000 0.0000
H11 0.7645 2.0267 1.2185   1.2185 1.6579 1.3941
H12 -0.9958 1.9098 1.0964   1.0964 2.1321 -0.3051
H13 1.3730 -1.6754 1.2185   1.2185 -2.0363 0.7387
H14 2.1518 -0.0925 1.0964   1.0964 -0.8018 1.9990
H15 -2.1375 -0.3513 1.2185   1.2185 0.3784 -2.1328
H16 -1.1560 -1.8173 1.0964   1.0964 -1.3303 -1.6939
H17 -0.7645 2.0267 -1.2185   -1.2185 2.1656 -0.0481
H18 0.9958 1.9098 -1.0964   -1.0964 1.4707 1.5735
H19 -1.3730 -1.6754 -1.2185   -1.2185 -1.1244 -1.8514
H20 -2.1518 -0.0925 -1.0964   -1.0964 0.6273 -2.0604
H21 2.1375 -0.3513 -1.2185   -1.2185 -1.0412 1.8995
H22 1.1560 -1.8173 -1.0964   -1.0964 -2.0980 0.4870
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 2.5958 1.5391 1.5391 1.5391 2.5303 2.5303 2.5303 1.0965 3.6923 2.1676 2.1632 2.1676 2.1632 2.1676 2.1632 3.3203 3.2205 3.3203 3.2205 3.3203 3.2205
C2 2.5958 2.5303 2.5303 2.5303 1.5391 1.5391 1.5391 3.6923 1.0965 3.3203 3.2205 3.3203 3.2205 3.3203 3.2205 2.1676 2.1632 2.1676 2.1632 2.1676 2.1632
C3 1.5391 2.5303 2.5085 2.5085 1.5578 2.9032 2.9956 2.1710 3.4864 1.0960 1.0965 3.4617 2.7093 2.7873 3.4602 2.1959 2.1969 3.9334 3.2062 3.4671 3.9537
C4 1.5391 2.5303 2.5085 2.5085 2.9032 2.9956 1.5578 2.1710 3.4864 2.7873 3.4602 1.0960 1.0965 3.4617 2.7093 3.9334 3.2062 3.4671 3.9537 2.1959 2.1969
C5 1.5391 2.5303 2.5085 2.5085 2.9956 1.5578 2.9032 2.1710 3.4864 3.4617 2.7093 2.7873 3.4602 1.0960 1.0965 3.4671 3.9537 2.1959 2.1969 3.9334 3.2062
C6 2.5303 1.5391 1.5578 2.9032 2.9956 2.5085 2.5085 3.4864 2.1710 2.1959 2.1969 3.9334 3.2062 3.4671 3.9537 1.0960 1.0965 3.4617 2.7093 2.7873 3.4602
C7 2.5303 1.5391 2.9032 2.9956 1.5578 2.5085 2.5085 3.4864 2.1710 3.9334 3.2062 3.4671 3.9537 2.1959 2.1969 2.7873 3.4602 1.0960 1.0965 3.4617 2.7093
C8 2.5303 1.5391 2.9956 1.5578 2.9032 2.5085 2.5085 3.4864 2.1710 3.4671 3.9537 2.1959 2.1969 3.9334 3.2062 3.4617 2.7093 2.7873 3.4602 1.0960 1.0965
H9 1.0965 3.6923 2.1710 2.1710 2.1710 3.4864 3.4864 3.4864 4.7888 2.4647 2.5147 2.4647 2.5147 2.4647 2.5147 4.2125 4.1017 4.2125 4.1017 4.2125 4.1017
H10 3.6923 1.0965 3.4864 3.4864 3.4864 2.1710 2.1710 2.1710 4.7888 4.2125 4.1017 4.2125 4.1017 4.2125 4.1017 2.4647 2.5147 2.4647 2.5147 2.4647 2.5147
H11 2.1676 3.3203 1.0960 2.7873 3.4617 2.1959 3.9334 3.4671 2.4647 4.2125 1.7684 3.7519 2.5359 3.7518 4.2988 2.8770 2.3293 4.9208 4.2843 3.6714 4.5043
H12 2.1632 3.2205 1.0965 3.4602 2.7093 2.1969 3.2062 3.9537 2.5147 4.1017 1.7684 4.2988 3.7305 2.5359 3.7305 2.3293 2.9622 4.2843 3.1865 4.5043 4.8301
H13 2.1676 3.3203 3.4617 1.0960 2.7873 3.9334 3.4671 2.1959 2.4647 4.2125 3.7519 4.2988 1.7684 3.7519 2.5359 4.9208 4.2843 3.6714 4.5043 2.8770 2.3293
H14 2.1632 3.2205 2.7093 1.0965 3.4602 3.2062 3.9537 2.1969 2.5147 4.1017 2.5359 3.7305 1.7684 4.2988 3.7305 4.2843 3.1865 4.5043 4.8301 2.3293 2.9622
H15 2.1676 3.3203 2.7873 3.4617 1.0960 3.4671 2.1959 3.9334 2.4647 4.2125 3.7518 2.5359 3.7519 4.2988 1.7684 3.6714 4.5043 2.8770 2.3293 4.9208 4.2843
H16 2.1632 3.2205 3.4602 2.7093 1.0965 3.9537 2.1969 3.2062 2.5147 4.1017 4.2988 3.7305 2.5359 3.7305 1.7684 4.5043 4.8301 2.3293 2.9622 4.2843 3.1865
H17 3.3203 2.1676 2.1959 3.9334 3.4671 1.0960 2.7873 3.4617 4.2125 2.4647 2.8770 2.3293 4.9208 4.2843 3.6714 4.5043 1.7684 3.7519 2.5359 3.7518 4.2988
H18 3.2205 2.1632 2.1969 3.2062 3.9537 1.0965 3.4602 2.7093 4.1017 2.5147 2.3293 2.9622 4.2843 3.1865 4.5043 4.8301 1.7684 4.2988 3.7305 2.5359 3.7305
H19 3.3203 2.1676 3.9334 3.4671 2.1959 3.4617 1.0960 2.7873 4.2125 2.4647 4.9208 4.2843 3.6714 4.5043 2.8770 2.3293 3.7519 4.2988 1.7684 3.7519 2.5359
H20 3.2205 2.1632 3.2062 3.9537 2.1969 2.7093 1.0965 3.4602 4.1017 2.5147 4.2843 3.1865 4.5043 4.8301 2.3293 2.9622 2.5359 3.7305 1.7684 4.2988 3.7305
H21 3.3203 2.1676 3.4671 2.1959 3.9334 2.7873 3.4617 1.0960 4.2125 2.4647 3.6714 4.5043 2.8770 2.3293 4.9208 4.2843 3.7518 2.5359 3.7519 4.2988 1.7684
H22 3.2205 2.1632 3.9537 2.1969 3.2062 3.4602 2.7093 1.0965 4.1017 2.5147 4.5043 4.8301 2.3293 2.9622 4.2843 3.1865 4.2988 3.7305 2.5359 3.7305 1.7684
Maximum atom distance is 4.9208Å 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 109.583 C1 C4 C8 109.583
C1 C5 C7 109.583 C2 C6 C3 109.583
C2 C7 C5 109.583 C2 C8 C4 109.583
C3 C1 C4 109.157 C3 C1 C5 109.157
C4 C1 C5 109.157 C6 C2 C7 109.157
C6 C2 C8 109.157 C7 C2 C8 109.157
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.538 C1 C3 H12 109.173
C1 C4 H13 109.538 C1 C4 H14 109.173
C1 C5 H15 109.538 C1 C5 H17 71.620
C2 C6 H17 109.538 C2 C6 H18 109.173
C2 C7 H19 109.538 C2 C7 H20 109.173
C2 C8 H21 109.538 C2 C8 H22 109.173
C3 C1 H9 109.783 C3 C6 H17 110.470
C3 C6 H18 110.518 C4 C1 H9 109.783
C4 C8 H21 110.470 C4 C8 H22 110.518
C5 C1 H9 109.783 C5 C7 H19 110.470
C5 C7 H20 110.518 C6 C2 H10 109.783
C6 C3 H11 110.470 C6 C3 H12 110.518
C7 C2 H10 109.783 C7 C5 H15 110.470
C7 C5 H16 110.518 C8 C2 H10 109.783
C8 C4 H13 110.470 C8 C4 H14 110.518
H11 C3 H12 107.522 H13 C4 H14 107.522
H15 C5 H16 107.522 H17 C6 H18 107.522
H19 C7 H20 107.522 H21 C8 H22 107.522

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