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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

CCD/TZVP


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2955   1.2955 0.0000 0.0000
C2 0.0000 0.0000 -1.2955   -1.2955 0.0000 0.0000
C3 -0.1227 1.4365 0.7657   0.7657 1.4298 0.1856
C4 1.3054 -0.6120 0.7657   0.7657 -0.8756 1.1454
C5 -1.1828 -0.8245 0.7657   0.7657 -0.5541 -1.3310
C6 0.1227 1.4365 -0.7657   -0.7657 1.3776 0.4253
C7 -1.3054 -0.6120 -0.7657   -0.7657 -0.3205 -1.4057
C8 1.1828 -0.8245 -0.7657   -0.7657 -1.0571 0.9804
H9 0.0000 0.0000 2.3883   2.3883 0.0000 0.0000
H10 0.0000 0.0000 -2.3883   -2.3883 0.0000 0.0000
H11 0.5926 2.0902 1.2718   1.2718 1.9164 1.0236
H12 -1.1214 1.8217 0.9937   0.9937 2.0185 -0.7083
H13 1.5138 -1.5583 1.2718   1.2718 -1.8446 1.1479
H14 2.1383 0.0603 0.9937   0.9937 -0.3958 2.1023
H15 -2.1065 -0.5319 1.2718   1.2718 -0.0718 -2.1714
H16 -1.0170 -1.8820 0.9937   0.9937 -1.6227 -1.3939
H17 -0.5926 2.0902 -1.2718   -1.2718 2.1684 -0.1346
H18 1.1214 1.8217 -0.9937   -0.9937 1.5416 1.4831
H19 -1.5138 -1.5583 -1.2718   -1.2718 -1.2008 -1.8106
H20 -2.1383 0.0603 -0.9937   -0.9937 0.5136 -2.0766
H21 2.1065 -0.5319 -1.2718   -1.2718 -0.9676 1.9452
H22 1.0170 -1.8820 -0.9937   -0.9937 -2.0552 0.5935
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 2.5911 1.5360 1.5360 1.5360 2.5154 2.5154 2.5154 1.0927 3.6838 2.1727 2.1604 2.1727 2.1604 2.1727 2.1604 3.3632 3.1331 3.3632 3.1331 3.3632 3.1331
C2 2.5911 2.5154 2.5154 2.5154 1.5360 1.5360 1.5360 3.6838 1.0927 3.3632 3.1331 3.3632 3.1331 3.3632 3.1331 2.1727 2.1604 2.1727 2.1604 2.1727 2.1604
C3 1.5360 2.5154 2.4972 2.4972 1.5509 2.8179 3.0268 2.1706 3.4679 1.0932 1.0944 3.4502 2.6567 2.8401 3.4445 2.1908 2.1889 3.8802 3.0087 3.6049 3.9251
C4 1.5360 2.5154 2.4972 2.4972 2.8179 3.0268 1.5509 2.1706 3.4679 2.8401 3.4445 1.0932 1.0944 3.4502 2.6567 3.8802 3.0087 3.6049 3.9251 2.1908 2.1889
C5 1.5360 2.5154 2.4972 2.4972 3.0268 1.5509 2.8179 2.1706 3.4679 3.4502 2.6567 2.8401 3.4445 1.0932 1.0944 3.6049 3.9251 2.1908 2.1889 3.8802 3.0087
C6 2.5154 1.5360 1.5509 2.8179 3.0268 2.4972 2.4972 3.4679 2.1706 2.1908 2.1889 3.8802 3.0087 3.6049 3.9251 1.0932 1.0944 3.4502 2.6567 2.8401 3.4445
C7 2.5154 1.5360 2.8179 3.0268 1.5509 2.4972 2.4972 3.4679 2.1706 3.8802 3.0087 3.6049 3.9251 2.1908 2.1889 2.8401 3.4445 1.0932 1.0944 3.4502 2.6567
C8 2.5154 1.5360 3.0268 1.5509 2.8179 2.4972 2.4972 3.4679 2.1706 3.6049 3.9251 2.1908 2.1889 3.8802 3.0087 3.4502 2.6567 2.8401 3.4445 1.0932 1.0944
H9 1.0927 3.6838 2.1706 2.1706 2.1706 3.4679 3.4679 3.4679 4.7765 2.4427 2.5536 2.4427 2.5536 2.4427 2.5536 4.2563 4.0017 4.2563 4.0017 4.2563 4.0017
H10 3.6838 1.0927 3.4679 3.4679 3.4679 2.1706 2.1706 2.1706 4.7765 4.2563 4.0017 4.2563 4.0017 4.2563 4.0017 2.4427 2.5536 2.4427 2.5536 2.4427 2.5536
H11 2.1727 3.3632 1.0932 2.8401 3.4502 2.1908 3.8802 3.6049 2.4427 4.2563 1.7571 3.7630 2.5665 3.7630 4.2949 2.8062 2.3418 4.9213 4.0879 3.9544 4.5925
H12 2.1604 3.1331 1.0944 3.4445 2.6567 2.1889 3.0087 3.9251 2.5536 4.0017 1.7571 4.2949 3.7052 2.5665 3.7052 2.3418 2.9965 4.0879 2.8436 4.5925 4.7159
H13 2.1727 3.3632 3.4502 1.0932 2.8401 3.8802 3.6049 2.1908 2.4427 4.2563 3.7630 4.2949 1.7571 3.7630 2.5665 4.9213 4.0879 3.9544 4.5925 2.8062 2.3418
H14 2.1604 3.1331 2.6567 1.0944 3.4445 3.0087 3.9251 2.1889 2.5536 4.0017 2.5665 3.7052 1.7571 4.2949 3.7052 4.0879 2.8436 4.5925 4.7159 2.3418 2.9965
H15 2.1727 3.3632 2.8401 3.4502 1.0932 3.6049 2.1908 3.8802 2.4427 4.2563 3.7630 2.5665 3.7630 4.2949 1.7571 3.9544 4.5925 2.8062 2.3418 4.9213 4.0879
H16 2.1604 3.1331 3.4445 2.6567 1.0944 3.9251 2.1889 3.0087 2.5536 4.0017 4.2949 3.7052 2.5665 3.7052 1.7571 4.5925 4.7159 2.3418 2.9965 4.0879 2.8436
H17 3.3632 2.1727 2.1908 3.8802 3.6049 1.0932 2.8401 3.4502 4.2563 2.4427 2.8062 2.3418 4.9213 4.0879 3.9544 4.5925 1.7571 3.7630 2.5665 3.7630 4.2949
H18 3.1331 2.1604 2.1889 3.0087 3.9251 1.0944 3.4445 2.6567 4.0017 2.5536 2.3418 2.9965 4.0879 2.8436 4.5925 4.7159 1.7571 4.2949 3.7052 2.5665 3.7052
H19 3.3632 2.1727 3.8802 3.6049 2.1908 3.4502 1.0932 2.8401 4.2563 2.4427 4.9213 4.0879 3.9544 4.5925 2.8062 2.3418 3.7630 4.2949 1.7571 3.7630 2.5665
H20 3.1331 2.1604 3.0087 3.9251 2.1889 2.6567 1.0944 3.4445 4.0017 2.5536 4.0879 2.8436 4.5925 4.7159 2.3418 2.9965 2.5665 3.7052 1.7571 4.2949 3.7052
H21 3.3632 2.1727 3.6049 2.1908 3.8802 2.8401 3.4502 1.0932 4.2563 2.4427 3.9544 4.5925 2.8062 2.3418 4.9213 4.0879 3.7630 2.5665 3.7630 4.2949 1.7571
H22 3.1331 2.1604 3.9251 2.1889 3.0087 3.4445 2.6567 1.0944 4.0017 2.5536 4.5925 4.7159 2.3418 2.9965 4.0879 2.8436 4.2949 3.7052 2.5665 3.7052 1.7571
Maximum atom distance is 4.9213Å 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 109.145 C1 C4 C8 109.145
C1 C5 C7 109.145 C2 C6 C3 109.145
C2 C7 C5 109.145 C2 C8 C4 109.145
C3 C1 C4 108.756 C3 C1 C5 108.756
C4 C1 C5 108.756 C6 C2 C7 108.756
C6 C2 C8 108.756 C7 C2 C8 108.756
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.320 C1 C3 H12 109.280
C1 C4 H13 110.320 C1 C4 H14 109.280
C1 C5 H15 110.320 C1 C5 H17 68.587
C2 C6 H17 110.320 C2 C6 H18 109.280
C2 C7 H19 110.320 C2 C7 H20 109.280
C2 C8 H21 110.320 C2 C8 H22 109.280
C3 C1 H9 110.177 C3 C6 H17 110.710
C3 C6 H18 110.488 C4 C1 H9 110.177
C4 C8 H21 110.710 C4 C8 H22 110.488
C5 C1 H9 110.177 C5 C7 H19 110.710
C5 C7 H20 110.488 C6 C2 H10 110.177
C6 C3 H11 110.710 C6 C3 H12 110.488
C7 C2 H10 110.177 C7 C5 H15 110.710
C7 C5 H16 110.488 C8 C2 H10 110.177
C8 C4 H13 110.710 C8 C4 H14 110.488
H11 C3 H12 106.872 H13 C4 H14 106.872
H15 C5 H16 106.872 H17 C6 H18 106.872
H19 C7 H20 106.872 H21 C8 H22 106.872

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