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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

MP2/6-311G*


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2907   1.2907 0.0000 0.0000
C2 0.0000 0.0000 -1.2907   -1.2907 0.0000 0.0000
C3 -0.1062 1.4327 0.7668   0.7668 -1.0353 0.9961
C4 1.2938 -0.6244 0.7668   0.7668 1.3803 0.3985
C5 -1.1877 -0.8083 0.7668   0.7668 -0.3450 -1.3946
C6 0.1062 1.4327 -0.7668   -0.7668 -0.8772 1.1378
C7 -1.2938 -0.6244 -0.7668   -0.7668 -0.5468 -1.3285
C8 1.1877 -0.8083 -0.7668   -0.7668 1.4239 0.1907
H9 0.0000 0.0000 2.4003   2.4003 0.0000 0.0000
H10 0.0000 0.0000 -2.4003   -2.4003 0.0000 0.0000
H11 0.7347 2.0328 1.1745   1.1745 -0.8096 2.0042
H12 -1.0431 1.9316 1.2025   1.2025 -2.0659 0.7423
H13 1.3931 -1.6527 1.1745   1.1745 2.1404 -0.3010
H14 2.1943 -0.0624 1.2025   1.2025 1.6758 1.4180
H15 -2.1278 -0.3801 1.1745   1.1745 -1.3309 -1.7032
H16 -1.1512 -1.8691 1.2025   1.2025 0.3902 -2.1603
H17 -0.7347 2.0328 -1.1745   -1.1745 -1.9038 1.0234
H18 1.0431 1.9316 -1.2025   -1.2025 -0.5124 2.1346
H19 -1.3931 -1.6527 -1.1745   -1.1745 0.0656 -2.1605
H20 -2.1943 -0.0624 -1.2025   -1.2025 -1.5924 -1.5110
H21 2.1278 -0.3801 -1.1745   -1.1745 1.8382 1.1371
H22 1.1512 -1.8691 -1.2025   -1.2025 2.1048 -0.6236
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 2.5815 1.5292 1.5292 1.5292 2.5094 2.5094 2.5094 1.1096 3.6910 2.1646 2.1970 2.1646 2.1970 2.1646 2.1970 3.2786 3.3219 3.2786 3.3219 3.2786 3.3219
C2 2.5815 2.5094 2.5094 2.5094 1.5292 1.5292 1.5292 3.6910 1.1096 3.2786 3.3219 3.2786 3.3219 3.2786 3.3219 2.1646 2.1970 2.1646 2.1970 2.1646 2.1970
C3 1.5292 2.5094 2.4883 2.4883 1.5482 2.8274 3.0080 2.1754 3.4777 1.1106 1.1474 3.4545 2.7781 2.7458 3.4906 2.1269 2.3340 3.8658 3.2363 3.4707 4.0449
C4 1.5292 2.5094 2.4883 2.4883 2.8274 3.0080 1.5482 2.1754 3.4777 2.7458 3.4906 1.1106 1.1474 3.4545 2.7781 3.8658 3.2363 3.4707 4.0449 2.1269 2.3340
C5 1.5292 2.5094 2.4883 2.4883 3.0080 1.5482 2.8274 2.1754 3.4777 3.4545 2.7781 2.7458 3.4906 1.1106 1.1474 3.4707 4.0449 2.1269 2.3340 3.8658 3.2363
C6 2.5094 1.5292 1.5482 2.8274 3.0080 2.4883 2.4883 3.4777 2.1754 2.1269 2.3340 3.8658 3.2363 3.4707 4.0449 1.1106 1.1474 3.4545 2.7781 2.7458 3.4906
C7 2.5094 1.5292 2.8274 3.0080 1.5482 2.4883 2.4883 3.4777 2.1754 3.8658 3.2363 3.4707 4.0449 2.1269 2.3340 2.7458 3.4906 1.1106 1.1474 3.4545 2.7781
C8 2.5094 1.5292 3.0080 1.5482 2.8274 2.4883 2.4883 3.4777 2.1754 3.4707 4.0449 2.1269 2.3340 3.8658 3.2363 3.4545 2.7781 2.7458 3.4906 1.1106 1.1474
H9 1.1096 3.6910 2.1754 2.1754 2.1754 3.4777 3.4777 3.4777 4.8006 2.4849 2.5008 2.4849 2.5008 2.4849 2.5008 4.1775 4.2189 4.1775 4.2189 4.1775 4.2189
H10 3.6910 1.1096 3.4777 3.4777 3.4777 2.1754 2.1754 2.1754 4.8006 4.1775 4.2189 4.1775 4.2189 4.1775 4.2189 2.4849 2.5008 2.4849 2.5008 2.4849 2.5008
H11 2.1646 3.2786 1.1106 2.7458 3.4545 2.1269 3.8658 3.4707 2.4849 4.1775 1.7809 3.7438 2.5537 3.7438 4.3339 2.7708 2.3990 4.8609 4.3150 3.6443 4.5879
H12 2.1970 3.3219 1.1474 3.4906 2.7781 2.3340 3.2363 4.0449 2.5008 4.2189 1.7809 4.3339 3.8022 2.5537 3.8022 2.3990 3.1837 4.3150 3.3294 4.5879 5.0044
H13 2.1646 3.2786 3.4545 1.1106 2.7458 3.8658 3.4707 2.1269 2.4849 4.1775 3.7438 4.3339 1.7809 3.7438 2.5537 4.8609 4.3150 3.6443 4.5879 2.7708 2.3990
H14 2.1970 3.3219 2.7781 1.1474 3.4906 3.2363 4.0449 2.3340 2.5008 4.2189 2.5537 3.8022 1.7809 4.3339 3.8022 4.3150 3.3294 4.5879 5.0044 2.3990 3.1837
H15 2.1646 3.2786 2.7458 3.4545 1.1106 3.4707 2.1269 3.8658 2.4849 4.1775 3.7438 2.5537 3.7438 4.3339 1.7809 3.6443 4.5879 2.7708 2.3990 4.8609 4.3150
H16 2.1970 3.3219 3.4906 2.7781 1.1474 4.0449 2.3340 3.2363 2.5008 4.2189 4.3339 3.8022 2.5537 3.8022 1.7809 4.5879 5.0044 2.3990 3.1837 4.3150 3.3294
H17 3.2786 2.1646 2.1269 3.8658 3.4707 1.1106 2.7458 3.4545 4.1775 2.4849 2.7708 2.3990 4.8609 4.3150 3.6443 4.5879 1.7809 3.7438 2.5537 3.7438 4.3339
H18 3.3219 2.1970 2.3340 3.2363 4.0449 1.1474 3.4906 2.7781 4.2189 2.5008 2.3990 3.1837 4.3150 3.3294 4.5879 5.0044 1.7809 4.3339 3.8022 2.5537 3.8022
H19 3.2786 2.1646 3.8658 3.4707 2.1269 3.4545 1.1106 2.7458 4.1775 2.4849 4.8609 4.3150 3.6443 4.5879 2.7708 2.3990 3.7438 4.3339 1.7809 3.7438 2.5537
H20 3.3219 2.1970 3.2363 4.0449 2.3340 2.7781 1.1474 3.4906 4.2189 2.5008 4.3150 3.3294 4.5879 5.0044 2.3990 3.1837 2.5537 3.8022 1.7809 4.3339 3.8022
H21 3.2786 2.1646 3.4707 2.1269 3.8658 2.7458 3.4545 1.1106 4.1775 2.4849 3.6443 4.5879 2.7708 2.3990 4.8609 4.3150 3.7438 2.5537 3.7438 4.3339 1.7809
H22 3.3219 2.1970 4.0449 2.3340 3.2363 3.4906 2.7781 1.1474 4.2189 2.5008 4.5879 5.0044 2.3990 3.1837 4.3150 3.3294 4.3339 3.8022 2.5537 3.8022 1.7809
Maximum atom distance is 5.0044Å between atoms H12 and H22.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.261 C1 C4 C8 109.261
C1 C5 C7 109.261 C2 C6 C3 109.261
C2 C7 C5 109.261 C2 C8 C4 109.261
C3 C1 C4 108.900 C3 C1 C5 108.900
C4 C1 C5 108.900 C6 C2 C7 108.900
C6 C2 C8 108.900 C7 C2 C8 108.900
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.140 C1 C3 H12 109.507
C1 C4 H13 109.140 C1 C4 H14 109.507
C1 C5 H15 109.140 C1 C5 H17 69.976
C2 C6 H17 109.140 C2 C6 H18 109.507
C2 C7 H19 109.140 C2 C7 H20 109.507
C2 C8 H21 109.140 C2 C8 H22 109.507
C3 C1 H9 110.037 C3 C6 H17 105.060
C3 C6 H18 119.216 C4 C1 H9 110.037
C4 C8 H21 105.060 C4 C8 H22 119.216
C5 C1 H9 110.037 C5 C7 H19 105.060
C5 C7 H20 119.216 C6 C2 H10 110.037
C6 C3 H11 105.060 C6 C3 H12 119.216
C7 C2 H10 110.037 C7 C5 H15 105.060
C7 C5 H16 119.216 C8 C2 H10 110.037
C8 C4 H13 105.060 C8 C4 H14 119.216
H11 C3 H12 104.120 H13 C4 H14 104.120
H15 C5 H16 104.120 H17 C6 H18 104.120
H19 C7 H20 104.120 H21 C8 H22 104.120

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