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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/cc-pVDZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2978   1.2978 0.0000 0.0000
C2 0.0000 0.0000 -1.2978   -1.2978 0.0000 0.0000
C3 -0.1208 1.4403 0.7674   0.7674 -1.0260 1.0179
C4 1.3077 -0.6155 0.7674   0.7674 1.3946 0.3796
C5 -1.1869 -0.8248 0.7674   0.7674 -0.3685 -1.3975
C6 0.1208 1.4403 -0.7674   -0.7674 -0.8421 1.1746
C7 -1.3077 -0.6155 -0.7674   -0.7674 -0.5962 -1.3166
C8 1.1869 -0.8248 -0.7674   -0.7674 1.4383 0.1420
H9 0.0000 0.0000 2.4023   2.4023 0.0000 0.0000
H10 0.0000 0.0000 -2.4023   -2.4023 0.0000 0.0000
H11 0.6046 2.0985 1.2775   1.2775 -0.9008 1.9894
H12 -1.1275 1.8313 1.0041   1.0041 -2.0459 0.6627
H13 1.5150 -1.5729 1.2775   1.2775 2.1733 -0.2146
H14 2.1497 0.0608 1.0041   1.0041 1.5969 1.4405
H15 -2.1197 -0.5256 1.2775   1.2775 -1.2725 -1.7748
H16 -1.0222 -1.8921 1.0041   1.0041 0.4491 -2.1032
H17 -0.6046 2.0985 -1.2775   -1.2775 -1.8212 1.2052
H18 1.1275 1.8313 -1.0041   -1.0041 -0.3295 2.1252
H19 -1.5150 -1.5729 -1.2775   -1.2775 -0.1331 -2.1798
H20 -2.1497 0.0608 -1.0041   -1.0041 -1.6757 -1.3480
H21 2.1197 -0.5256 -1.2775   -1.2775 1.9543 0.9747
H22 1.0222 -1.8921 -1.0041   -1.0041 2.0052 -0.7772
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 2.5955 1.5396 1.5396 1.5396 2.5206 2.5206 2.5206 1.1046 3.7001 2.1840 2.1705 2.1840 2.1705 2.1840 2.1705 3.3766 3.1502 3.3766 3.1502 3.3766 3.1502
C2 2.5955 2.5206 2.5206 2.5206 1.5396 1.5396 1.5396 3.7001 1.1046 3.3766 3.1502 3.3766 3.1502 3.3766 3.1502 2.1840 2.1705 2.1840 2.1705 2.1840 2.1705
C3 1.5396 2.5206 2.5034 2.5034 1.5536 2.8267 3.0324 2.1822 3.4837 1.1045 1.1056 3.4663 2.6673 2.8496 3.4602 2.2020 2.2021 3.8993 3.0261 3.6147 3.9433
C4 1.5396 2.5206 2.5034 2.5034 2.8267 3.0324 1.5536 2.1822 3.4837 2.8496 3.4602 1.1045 1.1056 3.4663 2.6673 3.8993 3.0261 3.6147 3.9433 2.2020 2.2021
C5 1.5396 2.5206 2.5034 2.5034 3.0324 1.5536 2.8267 2.1822 3.4837 3.4663 2.6673 2.8496 3.4602 1.1045 1.1056 3.6147 3.9433 2.2020 2.2021 3.8993 3.0261
C6 2.5206 1.5396 1.5536 2.8267 3.0324 2.5034 2.5034 3.4837 2.1822 2.2020 2.2021 3.8993 3.0261 3.6147 3.9433 1.1045 1.1056 3.4663 2.6673 2.8496 3.4602
C7 2.5206 1.5396 2.8267 3.0324 1.5536 2.5034 2.5034 3.4837 2.1822 3.8993 3.0261 3.6147 3.9433 2.2020 2.2021 2.8496 3.4602 1.1045 1.1056 3.4663 2.6673
C8 2.5206 1.5396 3.0324 1.5536 2.8267 2.5034 2.5034 3.4837 2.1822 3.6147 3.9433 2.2020 2.2021 3.8993 3.0261 3.4663 2.6673 2.8496 3.4602 1.1045 1.1056
H9 1.1046 3.7001 2.1822 2.1822 2.1822 3.4837 3.4837 3.4837 4.8047 2.4565 2.5652 2.4565 2.5652 2.4565 2.5652 4.2791 4.0285 4.2791 4.0285 4.2791 4.0285
H10 3.7001 1.1046 3.4837 3.4837 3.4837 2.1822 2.1822 2.1822 4.8047 4.2791 4.0285 4.2791 4.0285 4.2791 4.0285 2.4565 2.5652 2.4565 2.5652 2.4565 2.5652
H11 2.1840 3.3766 1.1045 2.8496 3.4663 2.2020 3.8993 3.6147 2.4565 4.2791 1.7738 3.7826 2.5718 3.7826 4.3181 2.8268 2.3560 4.9498 4.1164 3.9635 4.6158
H12 2.1705 3.1502 1.1056 3.4602 2.6673 2.2021 3.0261 3.9433 2.5652 4.0285 1.7738 4.3181 3.7249 2.5718 3.7249 2.3560 3.0196 4.1164 2.8658 4.6158 4.7454
H13 2.1840 3.3766 3.4663 1.1045 2.8496 3.8993 3.6147 2.2020 2.4565 4.2791 3.7826 4.3181 1.7738 3.7826 2.5718 4.9498 4.1164 3.9635 4.6158 2.8268 2.3560
H14 2.1705 3.1502 2.6673 1.1056 3.4602 3.0261 3.9433 2.2021 2.5652 4.0285 2.5718 3.7249 1.7738 4.3181 3.7249 4.1164 2.8658 4.6158 4.7453 2.3560 3.0196
H15 2.1840 3.3766 2.8496 3.4663 1.1045 3.6147 2.2020 3.8993 2.4565 4.2791 3.7826 2.5718 3.7826 4.3181 1.7738 3.9635 4.6158 2.8268 2.3560 4.9498 4.1164
H16 2.1705 3.1502 3.4602 2.6673 1.1056 3.9433 2.2021 3.0261 2.5652 4.0285 4.3181 3.7249 2.5718 3.7249 1.7738 4.6158 4.7454 2.3560 3.0196 4.1164 2.8658
H17 3.3766 2.1840 2.2020 3.8993 3.6147 1.1045 2.8496 3.4663 4.2791 2.4565 2.8268 2.3560 4.9498 4.1164 3.9635 4.6158 1.7738 3.7826 2.5718 3.7826 4.3181
H18 3.1502 2.1705 2.2021 3.0261 3.9433 1.1056 3.4602 2.6673 4.0285 2.5652 2.3560 3.0196 4.1164 2.8658 4.6158 4.7454 1.7738 4.3181 3.7249 2.5718 3.7249
H19 3.3766 2.1840 3.8993 3.6147 2.2020 3.4663 1.1045 2.8496 4.2791 2.4565 4.9498 4.1164 3.9635 4.6158 2.8268 2.3560 3.7826 4.3181 1.7738 3.7826 2.5718
H20 3.1502 2.1705 3.0261 3.9433 2.2021 2.6673 1.1056 3.4602 4.0285 2.5652 4.1164 2.8658 4.6158 4.7453 2.3560 3.0196 2.5718 3.7249 1.7738 4.3181 3.7249
H21 3.3766 2.1840 3.6147 2.2020 3.8993 2.8496 3.4663 1.1045 4.2791 2.4565 3.9635 4.6158 2.8268 2.3560 4.9498 4.1164 3.7826 2.5718 3.7826 4.3181 1.7738
H22 3.1502 2.1705 3.9433 2.2021 3.0261 3.4602 2.6673 1.1056 4.0285 2.5652 4.6158 4.7454 2.3560 3.0196 4.1164 2.8658 4.3181 3.7249 2.5718 3.7249 1.7738
Maximum atom distance is 4.9498Å 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 109.155 C1 C4 C8 109.155
C1 C5 C7 109.155 C2 C6 C3 109.155
C2 C7 C5 109.155 C2 C8 C4 109.155
C3 C1 C4 108.781 C3 C1 C5 108.781
C4 C1 C5 108.781 C6 C2 C7 108.781
C6 C2 C8 108.781 C7 C2 C8 108.781
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.295 C1 C3 H12 109.181
C1 C4 H13 110.295 C1 C4 H14 109.181
C1 C5 H15 110.295 C1 C5 H17 68.746
C2 C6 H17 110.295 C2 C6 H18 109.181
C2 C7 H19 110.295 C2 C7 H20 109.181
C2 C8 H21 110.295 C2 C8 H22 109.181
C3 C1 H9 110.153 C3 C6 H17 110.741
C3 C6 H18 110.680 C4 C1 H9 110.153
C4 C8 H21 110.741 C4 C8 H22 110.680
C5 C1 H9 110.153 C5 C7 H19 110.741
C5 C7 H20 110.680 C6 C2 H10 110.153
C6 C3 H11 110.741 C6 C3 H12 110.680
C7 C2 H10 110.153 C7 C5 H15 110.741
C7 C5 H16 110.680 C8 C2 H10 110.153
C8 C4 H13 110.741 C8 C4 H14 110.680
H11 C3 H12 106.758 H13 C4 H14 106.758
H15 C5 H16 106.758 H17 C6 H18 106.758
H19 C7 H20 106.758 H21 C8 H22 106.758

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