return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B2PLYP=FULL/6-31G**


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 -0.0544 1.4451 0.7748   0.7748 -0.6403 1.2966
C4 1.2787 -0.6754 0.7748   0.7748 1.4431 -0.0938
C5 -1.2243 -0.7697 0.7748   0.7748 -0.8028 -1.2028
C6 0.0544 1.4451 -0.7748   -0.7748 -0.5410 1.3411
C7 -1.2787 -0.6754 -0.7748   -0.7748 -0.8909 -1.1391
C8 1.2243 -0.7697 -0.7748   -0.7748 1.4319 -0.2020
H9 0.0000 0.0000 2.3894   2.3894 0.0000 0.0000
H10 0.0000 0.0000 -2.3894   -2.3894 0.0000 0.0000
H11 0.7546 2.0307 1.2197   1.2197 -0.1413 2.1617
H12 -0.9902 1.9112 1.0966   1.0966 -1.6848 1.3395
H13 1.3813 -1.6689 1.2197   1.2197 1.9428 -0.9585
H14 2.1502 -0.0981 1.0966   1.0966 2.0025 0.7893
H15 -2.1359 -0.3618 1.2197   1.2197 -1.8015 -1.2033
H16 -1.1601 -1.8131 1.0966   1.0966 -0.3177 -2.1289
H17 -0.7546 2.0307 -1.2197   -1.2197 -1.5187 1.5449
H18 0.9902 1.9112 -1.0966   -1.0966 0.1225 2.1490
H19 -1.3813 -1.6689 -1.2197   -1.2197 -0.5786 -2.0877
H20 -2.1502 -0.0981 -1.0966   -1.0966 -1.9223 -0.9684
H21 2.1359 -0.3618 -1.2197   -1.2197 2.0973 0.5428
H22 1.1601 -1.8131 -1.0966   -1.0966 1.7998 -1.1806
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 2.5909 1.5370 1.5370 1.5370 2.5253 2.5253 2.5253 1.0940 3.6849 2.1677 2.1616 2.1677 2.1616 2.1677 2.1616 3.3195 3.2179 3.3195 3.2179 3.3195 3.2179
C2 2.5909 2.5253 2.5253 2.5253 1.5370 1.5370 1.5370 3.6849 1.0940 3.3195 3.2179 3.3195 3.2179 3.3195 3.2179 2.1677 2.1616 2.1677 2.1616 2.1677 2.1616
C3 1.5370 2.5253 2.5047 2.5047 1.5533 2.8977 2.9902 2.1676 3.4790 1.0933 1.0938 3.4577 2.7102 2.7921 3.4557 2.1934 2.1933 3.9287 3.2056 3.4699 3.9488
C4 1.5370 2.5253 2.5047 2.5047 2.8977 2.9902 1.5533 2.1676 3.4790 2.7921 3.4557 1.0933 1.0938 3.4577 2.7102 3.9287 3.2056 3.4699 3.9488 2.1934 2.1933
C5 1.5370 2.5253 2.5047 2.5047 2.9902 1.5533 2.8977 2.1676 3.4790 3.4577 2.7102 2.7921 3.4557 1.0933 1.0938 3.4699 3.9488 2.1934 2.1933 3.9287 3.2056
C6 2.5253 1.5370 1.5533 2.8977 2.9902 2.5047 2.5047 3.4790 2.1676 2.1934 2.1933 3.9287 3.2056 3.4699 3.9488 1.0933 1.0938 3.4577 2.7102 2.7921 3.4557
C7 2.5253 1.5370 2.8977 2.9902 1.5533 2.5047 2.5047 3.4790 2.1676 3.9287 3.2056 3.4699 3.9488 2.1934 2.1933 2.7921 3.4557 1.0933 1.0938 3.4577 2.7102
C8 2.5253 1.5370 2.9902 1.5533 2.8977 2.5047 2.5047 3.4790 2.1676 3.4699 3.9488 2.1934 2.1933 3.9287 3.2056 3.4577 2.7102 2.7921 3.4557 1.0933 1.0938
H9 1.0940 3.6849 2.1676 2.1676 2.1676 3.4790 3.4790 3.4790 4.7789 2.4620 2.5109 2.4620 2.5109 2.4620 2.5109 4.2094 4.0970 4.2094 4.0970 4.2094 4.0970
H10 3.6849 1.0940 3.4790 3.4790 3.4790 2.1676 2.1676 2.1676 4.7789 4.2094 4.0970 4.2094 4.0970 4.2094 4.0970 2.4620 2.5109 2.4620 2.5109 2.4620 2.5109
H11 2.1677 3.3195 1.0933 2.7921 3.4577 2.1934 3.9287 3.4699 2.4620 4.2094 1.7532 3.7523 2.5485 3.7523 4.2960 2.8684 2.3313 4.9193 4.2819 3.6855 4.5060
H12 2.1616 3.2179 1.0938 3.4557 2.7102 2.1933 3.2056 3.9488 2.5109 4.0970 1.7532 4.2960 3.7282 2.5485 3.7282 2.3313 2.9550 4.2819 3.1927 4.5060 4.8274
H13 2.1677 3.3195 3.4577 1.0933 2.7921 3.9287 3.4699 2.1934 2.4620 4.2094 3.7523 4.2960 1.7532 3.7523 2.5485 4.9193 4.2819 3.6855 4.5060 2.8684 2.3313
H14 2.1616 3.2179 2.7102 1.0938 3.4557 3.2056 3.9488 2.1933 2.5109 4.0970 2.5485 3.7282 1.7532 4.2960 3.7282 4.2819 3.1927 4.5060 4.8274 2.3313 2.9550
H15 2.1677 3.3195 2.7921 3.4577 1.0933 3.4699 2.1934 3.9287 2.4620 4.2094 3.7523 2.5485 3.7523 4.2960 1.7532 3.6855 4.5060 2.8684 2.3313 4.9193 4.2819
H16 2.1616 3.2179 3.4557 2.7102 1.0938 3.9488 2.1933 3.2056 2.5109 4.0970 4.2960 3.7282 2.5485 3.7282 1.7532 4.5060 4.8274 2.3313 2.9550 4.2819 3.1927
H17 3.3195 2.1677 2.1934 3.9287 3.4699 1.0933 2.7921 3.4577 4.2094 2.4620 2.8684 2.3313 4.9193 4.2819 3.6855 4.5060 1.7532 3.7523 2.5485 3.7523 4.2960
H18 3.2179 2.1616 2.1933 3.2056 3.9488 1.0938 3.4557 2.7102 4.0970 2.5109 2.3313 2.9550 4.2819 3.1927 4.5060 4.8274 1.7532 4.2960 3.7282 2.5485 3.7282
H19 3.3195 2.1677 3.9287 3.4699 2.1934 3.4577 1.0933 2.7921 4.2094 2.4620 4.9193 4.2819 3.6855 4.5060 2.8684 2.3313 3.7523 4.2960 1.7532 3.7523 2.5485
H20 3.2179 2.1616 3.2056 3.9488 2.1933 2.7102 1.0938 3.4557 4.0970 2.5109 4.2819 3.1927 4.5060 4.8274 2.3313 2.9550 2.5485 3.7282 1.7532 4.2960 3.7282
H21 3.3195 2.1677 3.4699 2.1934 3.9287 2.7921 3.4577 1.0933 4.2094 2.4620 3.6855 4.5060 2.8684 2.3313 4.9193 4.2819 3.7523 2.5485 3.7523 4.2960 1.7532
H22 3.2179 2.1616 3.9488 2.1933 3.2056 3.4557 2.7102 1.0938 4.0970 2.5109 4.5060 4.8274 2.3313 2.9550 4.2819 3.1927 4.2960 3.7282 2.5485 3.7282 1.7532
Maximum atom distance is 4.9193Å 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 109.601 C1 C4 C8 109.601
C1 C5 C7 109.601 C2 C6 C3 109.601
C2 C7 C5 109.601 C2 C8 C4 109.601
C3 C1 C4 109.138 C3 C1 C5 109.138
C4 C1 C5 109.138 C6 C2 C7 109.138
C6 C2 C8 109.138 C7 C2 C8 109.138
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.849 C1 C3 H12 109.344
C1 C4 H13 109.849 C1 C4 H14 109.344
C1 C5 H15 109.849 C1 C5 H17 71.505
C2 C6 H17 109.849 C2 C6 H18 109.344
C2 C7 H19 109.849 C2 C7 H20 109.344
C2 C8 H21 109.849 C2 C8 H22 109.344
C3 C1 H9 109.802 C3 C6 H17 110.738
C3 C6 H18 110.699 C4 C1 H9 109.802
C4 C8 H21 110.738 C4 C8 H22 110.699
C5 C1 H9 109.802 C5 C7 H19 110.738
C5 C7 H20 110.699 C6 C2 H10 109.802
C6 C3 H11 110.738 C6 C3 H12 110.699
C7 C2 H10 109.802 C7 C5 H15 110.738
C7 C5 H16 110.699 C8 C2 H10 109.802
C8 C4 H13 110.738 C8 C4 H14 110.699
H11 C3 H12 106.560 H13 C4 H14 106.560
H15 C5 H16 106.560 H17 C6 H18 106.560
H19 C7 H20 106.560 H21 C8 H22 106.560

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