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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=FULL/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 1.3082   1.3082 0.0000 0.0000
C2 0.0000 0.0000 -1.3082   -1.3082 0.0000 0.0000
C3 -0.1173 1.4534 0.7763   0.7763 1.2484 0.7535
C4 1.3174 -0.6251 0.7763   0.7763 -1.2767 0.7044
C5 -1.2001 -0.8283 0.7763   0.7763 0.0283 -1.4579
C6 0.1173 1.4534 -0.7763   -0.7763 1.1114 0.9439
C7 -1.3174 -0.6251 -0.7763   -0.7763 0.2617 -1.4345
C8 1.2001 -0.8283 -0.7763   -0.7763 -1.3732 0.4906
H9 0.0000 0.0000 2.4055   2.4055 0.0000 0.0000
H10 0.0000 0.0000 -2.4055   -2.4055 0.0000 0.0000
H11 0.6200 2.0945 1.2750   1.2750 1.3383 1.7264
H12 -1.1155 1.8440 1.0132   1.0132 2.1483 0.1712
H13 1.5039 -1.5842 1.2750   1.2750 -2.1643 0.2958
H14 2.1547 0.0441 1.0132   1.0132 -1.2224 1.7749
H15 -2.1239 -0.5103 1.2750   1.2750 0.8259 -2.0222
H16 -1.0392 -1.8880 1.0132   1.0132 -0.9259 -1.9461
H17 -0.6200 2.0945 -1.2750   -1.2750 2.0624 0.7197
H18 1.1155 1.8440 -1.0132   -1.0132 0.8456 1.9823
H19 -1.5039 -1.5842 -1.2750   -1.2750 -0.4079 -2.1460
H20 -2.1547 0.0441 -1.0132   -1.0132 1.2939 -1.7235
H21 2.1239 -0.5103 -1.2750   -1.2750 -1.6545 1.4263
H22 1.0392 -1.8880 -1.0132   -1.0132 -2.1395 -0.2588
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 2.6165 1.5521 1.5521 1.5521 2.5439 2.5439 2.5439 1.0972 3.7137 2.1846 2.1752 2.1846 2.1752 2.1846 2.1752 3.3830 3.1676 3.3830 3.1676 3.3830 3.1676
C2 2.6165 2.5439 2.5439 2.5439 1.5521 1.5521 1.5521 3.7137 1.0972 3.3830 3.1676 3.3830 3.1676 3.3830 3.1676 2.1846 2.1752 2.1846 2.1752 2.1846 2.1752
C3 1.5521 2.5439 2.5256 2.5256 1.5702 2.8585 3.0581 2.1864 3.5000 1.0970 1.0978 3.4791 2.6841 2.8516 3.4744 2.2072 2.2078 3.9189 3.0560 3.6176 3.9630
C4 1.5521 2.5439 2.5256 2.5256 2.8585 3.0581 1.5702 2.1864 3.5000 2.8516 3.4744 1.0970 1.0978 3.4791 2.6841 3.9189 3.0560 3.6176 3.9630 2.2072 2.2078
C5 1.5521 2.5439 2.5256 2.5256 3.0581 1.5702 2.8585 2.1864 3.5000 3.4791 2.6841 2.8516 3.4744 1.0970 1.0978 3.6176 3.9629 2.2072 2.2078 3.9189 3.0560
C6 2.5439 1.5521 1.5702 2.8585 3.0581 2.5256 2.5256 3.5000 2.1864 2.2072 2.2078 3.9189 3.0560 3.6176 3.9630 1.0970 1.0978 3.4791 2.6841 2.8516 3.4744
C7 2.5439 1.5521 2.8585 3.0581 1.5702 2.5256 2.5256 3.5000 2.1864 3.9189 3.0560 3.6176 3.9630 2.2072 2.2078 2.8516 3.4744 1.0970 1.0978 3.4791 2.6841
C8 2.5439 1.5521 3.0581 1.5702 2.8585 2.5256 2.5256 3.5000 2.1864 3.6176 3.9629 2.2072 2.2078 3.9189 3.0560 3.4791 2.6841 2.8516 3.4744 1.0970 1.0978
H9 1.0972 3.7137 2.1864 2.1864 2.1864 3.5000 3.5000 3.5000 4.8109 2.4596 2.5657 2.4596 2.5657 2.4596 2.5658 4.2799 4.0412 4.2799 4.0412 4.2799 4.0412
H10 3.7137 1.0972 3.5000 3.5000 3.5000 2.1864 2.1864 2.1864 4.8109 4.2799 4.0412 4.2799 4.0412 4.2799 4.0412 2.4596 2.5657 2.4596 2.5657 2.4596 2.5658
H11 2.1846 3.3830 1.0970 2.8516 3.4791 2.2072 3.9189 3.6176 2.4596 4.2799 1.7730 3.7835 2.5745 3.7835 4.3223 2.8356 2.3546 4.9545 4.1400 3.9433 4.6122
H12 2.1752 3.1676 1.0978 3.4744 2.6841 2.2078 3.0560 3.9629 2.5657 4.0412 1.7730 4.3223 3.7328 2.5745 3.7328 2.3546 3.0139 4.1400 2.9027 4.6122 4.7620
H13 2.1846 3.3830 3.4791 1.0970 2.8516 3.9189 3.6176 2.2072 2.4596 4.2799 3.7835 4.3223 1.7730 3.7835 2.5745 4.9545 4.1400 3.9433 4.6122 2.8356 2.3546
H14 2.1752 3.1676 2.6841 1.0978 3.4744 3.0560 3.9630 2.2078 2.5657 4.0412 2.5745 3.7328 1.7730 4.3223 3.7328 4.1400 2.9027 4.6122 4.7620 2.3546 3.0139
H15 2.1846 3.3830 2.8516 3.4791 1.0970 3.6176 2.2072 3.9189 2.4596 4.2799 3.7835 2.5745 3.7835 4.3223 1.7730 3.9433 4.6122 2.8356 2.3546 4.9545 4.1400
H16 2.1752 3.1676 3.4744 2.6841 1.0978 3.9630 2.2078 3.0560 2.5658 4.0412 4.3223 3.7328 2.5745 3.7328 1.7730 4.6122 4.7620 2.3546 3.0139 4.1400 2.9027
H17 3.3830 2.1846 2.2072 3.9189 3.6176 1.0970 2.8516 3.4791 4.2799 2.4596 2.8356 2.3546 4.9545 4.1400 3.9433 4.6122 1.7730 3.7835 2.5745 3.7835 4.3223
H18 3.1676 2.1752 2.2078 3.0560 3.9629 1.0978 3.4744 2.6841 4.0412 2.5657 2.3546 3.0139 4.1400 2.9027 4.6122 4.7620 1.7730 4.3223 3.7328 2.5745 3.7328
H19 3.3830 2.1846 3.9189 3.6176 2.2072 3.4791 1.0970 2.8516 4.2799 2.4596 4.9545 4.1400 3.9433 4.6122 2.8356 2.3546 3.7835 4.3223 1.7730 3.7835 2.5745
H20 3.1676 2.1752 3.0560 3.9630 2.2078 2.6841 1.0978 3.4744 4.0412 2.5657 4.1400 2.9027 4.6122 4.7620 2.3546 3.0139 2.5745 3.7328 1.7730 4.3223 3.7328
H21 3.3830 2.1846 3.6176 2.2072 3.9189 2.8516 3.4791 1.0970 4.2799 2.4596 3.9433 4.6122 2.8356 2.3546 4.9545 4.1400 3.7835 2.5745 3.7835 4.3223 1.7730
H22 3.1676 2.1752 3.9630 2.2078 3.0560 3.4744 2.6841 1.0978 4.0412 2.5658 4.6122 4.7620 2.3546 3.0139 4.1400 2.9027 4.3223 3.7328 2.5745 3.7328 1.7730
Maximum atom distance is 4.9545Å 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 109.122 C1 C4 C8 109.122
C1 C5 C7 109.122 C2 C6 C3 109.122
C2 C7 C5 109.122 C2 C8 C4 109.122
C3 C1 C4 108.894 C3 C1 C5 108.894
C4 C1 C5 108.894 C6 C2 C7 108.894
C6 C2 C8 108.894 C7 C2 C8 108.894
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.917 C1 C3 H12 109.142
C1 C4 H13 109.917 C1 C4 H14 109.142
C1 C5 H15 109.917 C1 C5 H17 68.852
C2 C6 H17 109.917 C2 C6 H18 109.142
C2 C7 H19 109.917 C2 C7 H20 109.142
C2 C8 H21 109.917 C2 C8 H22 109.142
C3 C1 H9 110.042 C3 C6 H17 110.433
C3 C6 H18 110.440 C4 C1 H9 110.042
C4 C8 H21 110.433 C4 C8 H22 110.440
C5 C1 H9 110.042 C5 C7 H19 110.433
C5 C7 H20 110.440 C6 C2 H10 110.042
C6 C3 H11 110.433 C6 C3 H12 110.440
C7 C2 H10 110.042 C7 C5 H15 110.433
C7 C5 H16 110.440 C8 C2 H10 110.042
C8 C4 H13 110.433 C8 C4 H14 110.440
H11 C3 H12 107.767 H13 C4 H14 107.767
H15 C5 H16 107.767 H17 C6 H18 107.767
H19 C7 H20 107.767 H21 C8 H22 107.767

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