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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

PBEPBE/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 1.3062   1.3062 0.0000 0.0000
C2 0.0000 0.0000 -1.3062   -1.3062 0.0000 0.0000
C3 -0.0447 1.4583 0.7833   0.7833 1.3614 0.5247
C4 1.2853 -0.6904 0.7833   0.7833 -1.1351 0.9167
C5 -1.2406 -0.7679 0.7833   0.7833 -0.2263 -1.4413
C6 0.0447 1.4583 -0.7833   -0.7833 1.3267 0.6071
C7 -1.2853 -0.6904 -0.7833   -0.7833 -0.1375 -1.4525
C8 1.2406 -0.7679 -0.7833   -0.7833 -1.1891 0.8454
H9 0.0000 0.0000 2.4127   2.4127 0.0000 0.0000
H10 0.0000 0.0000 -2.4127   -2.4127 0.0000 0.0000
H11 0.7944 2.0318 1.2190   1.2190 1.5643 1.5206
H12 -0.9854 1.9345 1.1179   1.1179 2.1653 -0.1574
H13 1.3624 -1.7038 1.2190   1.2190 -2.0990 0.5944
H14 2.1680 -0.1139 1.1179   1.1179 -0.9463 1.9539
H15 -2.1567 -0.3279 1.2190   1.2190 0.5347 -2.1150
H16 -1.1826 -1.8206 1.1179   1.1179 -1.2190 -1.7965
H17 -0.7944 2.0318 -1.2190   -1.2190 2.1808 0.0563
H18 0.9854 1.9345 -1.1179   -1.1179 1.4005 1.6588
H19 -1.3624 -1.7038 -1.2190   -1.2190 -1.0416 -1.9168
H20 -2.1680 -0.1139 -1.1179   -1.1179 0.7363 -2.0423
H21 2.1567 -0.3279 -1.2190   -1.2190 -1.1392 1.8605
H22 1.1826 -1.8206 -1.1179   -1.1179 -2.1369 0.3835
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 2.6125 1.5499 1.5499 1.5499 2.5485 2.5485 2.5485 1.1065 3.7190 2.1833 2.1792 2.1833 2.1792 2.1833 2.1792 3.3370 3.2542 3.3370 3.2542 3.3370 3.2542
C2 2.6125 2.5485 2.5485 2.5485 1.5499 1.5499 1.5499 3.7190 1.1065 3.3370 3.2542 3.3370 3.2542 3.3370 3.2542 2.1833 2.1792 2.1833 2.1792 2.1833 2.1792
C3 1.5499 2.5485 2.5270 2.5270 1.5691 2.9343 3.0103 2.1872 3.5133 1.1058 1.1061 3.4884 2.7350 2.8002 3.4868 2.2136 2.2141 3.9679 3.2549 3.4708 3.9840
C4 1.5499 2.5485 2.5270 2.5270 2.9343 3.0103 1.5691 2.1872 3.5133 2.8002 3.4868 1.1058 1.1061 3.4884 2.7350 3.9679 3.2549 3.4708 3.9840 2.2136 2.2141
C5 1.5499 2.5485 2.5270 2.5270 3.0103 1.5691 2.9343 2.1872 3.5133 3.4884 2.7350 2.8002 3.4868 1.1058 1.1061 3.4708 3.9840 2.2136 2.2141 3.9679 3.2549
C6 2.5485 1.5499 1.5691 2.9343 3.0103 2.5270 2.5270 3.5133 2.1872 2.2136 2.2141 3.9679 3.2549 3.4708 3.9840 1.1058 1.1061 3.4884 2.7350 2.8002 3.4868
C7 2.5485 1.5499 2.9343 3.0103 1.5691 2.5270 2.5270 3.5133 2.1872 3.9679 3.2549 3.4708 3.9840 2.2136 2.2141 2.8002 3.4868 1.1058 1.1061 3.4884 2.7350
C8 2.5485 1.5499 3.0103 1.5691 2.9343 2.5270 2.5270 3.5133 2.1872 3.4708 3.9840 2.2136 2.2141 3.9679 3.2549 3.4884 2.7350 2.8002 3.4868 1.1058 1.1061
H9 1.1065 3.7190 2.1872 2.1872 2.1872 3.5133 3.5133 3.5133 4.8255 2.4868 2.5278 2.4868 2.5278 2.4868 2.5278 4.2366 4.1447 4.2366 4.1447 4.2366 4.1447
H10 3.7190 1.1065 3.5133 3.5133 3.5133 2.1872 2.1872 2.1872 4.8255 4.2366 4.1447 4.2366 4.1447 4.2366 4.1447 2.4868 2.5278 2.4868 2.5278 2.4868 2.5278
H11 2.1833 3.3370 1.1058 2.8002 3.4884 2.2136 3.9679 3.4708 2.4868 4.2366 1.7853 3.7785 2.5497 3.7785 4.3312 2.9100 2.3467 4.9548 4.3406 3.6562 4.5224
H12 2.1792 3.2542 1.1061 3.4868 2.7350 2.2141 3.2549 3.9840 2.5278 4.1447 1.7853 4.3312 3.7603 2.5497 3.7603 2.3467 2.9803 4.3406 3.2547 4.5224 4.8785
H13 2.1833 3.3370 3.4884 1.1058 2.8002 3.9679 3.4708 2.2136 2.4868 4.2366 3.7785 4.3312 1.7853 3.7785 2.5497 4.9548 4.3406 3.6562 4.5224 2.9100 2.3467
H14 2.1792 3.2542 2.7350 1.1061 3.4868 3.2549 3.9840 2.2141 2.5278 4.1447 2.5497 3.7603 1.7853 4.3312 3.7603 4.3406 3.2547 4.5224 4.8785 2.3467 2.9803
H15 2.1833 3.3370 2.8002 3.4884 1.1058 3.4708 2.2136 3.9679 2.4868 4.2366 3.7785 2.5497 3.7785 4.3312 1.7853 3.6562 4.5224 2.9100 2.3467 4.9548 4.3406
H16 2.1792 3.2542 3.4868 2.7350 1.1061 3.9840 2.2141 3.2549 2.5278 4.1447 4.3312 3.7603 2.5497 3.7603 1.7853 4.5224 4.8785 2.3467 2.9803 4.3406 3.2547
H17 3.3370 2.1833 2.2136 3.9679 3.4708 1.1058 2.8002 3.4884 4.2366 2.4868 2.9100 2.3467 4.9548 4.3406 3.6562 4.5224 1.7853 3.7785 2.5497 3.7785 4.3312
H18 3.2542 2.1792 2.2141 3.2549 3.9840 1.1061 3.4868 2.7350 4.1447 2.5278 2.3467 2.9803 4.3406 3.2547 4.5224 4.8785 1.7853 4.3312 3.7603 2.5497 3.7603
H19 3.3370 2.1833 3.9679 3.4708 2.2136 3.4884 1.1058 2.8002 4.2366 2.4868 4.9548 4.3406 3.6562 4.5224 2.9100 2.3467 3.7785 4.3312 1.7853 3.7785 2.5497
H20 3.2542 2.1792 3.2549 3.9840 2.2141 2.7350 1.1061 3.4868 4.1447 2.5278 4.3406 3.2547 4.5224 4.8785 2.3467 2.9803 2.5497 3.7603 1.7853 4.3312 3.7603
H21 3.3370 2.1833 3.4708 2.2136 3.9679 2.8002 3.4884 1.1058 4.2366 2.4868 3.6562 4.5224 2.9100 2.3467 4.9548 4.3406 3.7785 2.5497 3.7785 4.3312 1.7853
H22 3.2542 2.1792 3.9840 2.2141 3.2549 3.4868 2.7350 1.1061 4.1447 2.5278 4.5224 4.8785 2.3467 2.9803 4.3406 3.2547 4.3312 3.7603 2.5497 3.7603 1.7853
Maximum atom distance is 4.9548Å 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 109.586 C1 C4 C8 109.586
C1 C5 C7 109.586 C2 C6 C3 109.586
C2 C7 C5 109.586 C2 C8 C4 109.586
C3 C1 C4 109.222 C3 C1 C5 109.222
C4 C1 C5 109.222 C6 C2 C7 109.222
C6 C2 C8 109.222 C7 C2 C8 109.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.457 C1 C3 H12 109.120
C1 C4 H13 109.457 C1 C4 H14 109.120
C1 C5 H15 109.457 C1 C5 H17 72.068
C2 C6 H17 109.457 C2 C6 H18 109.120
C2 C7 H19 109.457 C2 C7 H20 109.120
C2 C8 H21 109.457 C2 C8 H22 109.120
C3 C1 H9 109.719 C3 C6 H17 110.494
C3 C6 H18 110.517 C4 C1 H9 109.719
C4 C8 H21 110.494 C4 C8 H22 110.517
C5 C1 H9 109.719 C5 C7 H19 110.494
C5 C7 H20 110.517 C6 C2 H10 109.719
C6 C3 H11 110.494 C6 C3 H12 110.517
C7 C2 H10 109.719 C7 C5 H15 110.494
C7 C5 H16 110.517 C8 C2 H10 109.719
C8 C4 H13 110.494 C8 C4 H14 110.517
H11 C3 H12 107.629 H13 C4 H14 107.629
H15 C5 H16 107.629 H17 C6 H18 107.629
H19 C7 H20 107.629 H21 C8 H22 107.629

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