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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-pVTZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2914   1.2914 0.0000 0.0000
C2 0.0000 0.0000 -1.2914   -1.2914 0.0000 0.0000
C3 -0.1329 1.4300 0.7612   0.7612 -0.3973 1.3801
C4 1.3049 -0.6000 0.7612   0.7612 1.3939 -0.3460
C5 -1.1720 -0.8301 0.7612   0.7612 -0.9965 -1.0342
C6 0.1329 1.4300 -0.7612   -0.7612 -0.1363 1.4297
C7 -1.3049 -0.6000 -0.7612   -0.7612 -1.1700 -0.8329
C8 1.1720 -0.8301 -0.7612   -0.7612 1.3063 -0.5968
H9 0.0000 0.0000 2.3823   2.3823 0.0000 0.0000
H10 0.0000 0.0000 -2.3823   -2.3823 0.0000 0.0000
H11 0.5667 2.0916 1.2737   1.2737 0.1665 2.1606
H12 -1.1374 1.8015 0.9750   0.9750 -1.4535 1.5577
H13 1.5280 -1.5366 1.2737   1.2737 1.7879 -1.2245
H14 2.1288 0.0842 0.9750   0.9750 2.0757 0.4799
H15 -2.0947 -0.5550 1.2737   1.2737 -1.9544 -0.9361
H16 -0.9915 -1.8857 0.9750   0.9750 -0.6222 -2.0376
H17 -0.5667 2.0916 -1.2737   -1.2737 -0.9470 1.9491
H18 1.1374 1.8015 -0.9750   -0.9750 0.7813 1.9821
H19 -1.5280 -1.5366 -1.2737   -1.2737 -1.2145 -1.7947
H20 -2.1288 0.0842 -0.9750   -0.9750 -2.1072 -0.3144
H21 2.0947 -0.5550 -1.2737   -1.2737 2.1615 -0.1544
H22 0.9915 -1.8857 -0.9750   -0.9750 1.3259 -1.6676
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 2.5829 1.5309 1.5309 1.5309 2.5052 2.5052 2.5052 1.0908 3.6737 2.1671 2.1539 2.1671 2.1539 2.1671 2.1539 3.3579 3.1106 3.3579 3.1106 3.3579 3.1106
C2 2.5829 2.5052 2.5052 2.5052 1.5309 1.5309 1.5309 3.6737 1.0908 3.3579 3.1106 3.3579 3.1106 3.3579 3.1106 2.1671 2.1539 2.1671 2.1539 2.1671 2.1539
C3 1.5309 2.5052 2.4875 2.4875 1.5455 2.7951 3.0214 2.1657 3.4560 1.0907 1.0921 3.4383 2.6405 2.8376 3.4318 2.1833 2.1831 3.8585 2.9681 3.6116 3.9081
C4 1.5309 2.5052 2.4875 2.4875 2.7951 3.0214 1.5455 2.1657 3.4560 2.8376 3.4318 1.0907 1.0921 3.4383 2.6405 3.8585 2.9681 3.6116 3.9081 2.1833 2.1831
C5 1.5309 2.5052 2.4875 2.4875 3.0214 1.5455 2.7951 2.1657 3.4560 3.4383 2.6405 2.8376 3.4318 1.0907 1.0921 3.6116 3.9081 2.1833 2.1831 3.8585 2.9681
C6 2.5052 1.5309 1.5455 2.7951 3.0214 2.4875 2.4875 3.4560 2.1657 2.1833 2.1831 3.8585 2.9681 3.6116 3.9081 1.0907 1.0921 3.4383 2.6405 2.8376 3.4318
C7 2.5052 1.5309 2.7951 3.0214 1.5455 2.4875 2.4875 3.4560 2.1657 3.8585 2.9681 3.6116 3.9081 2.1833 2.1831 2.8376 3.4318 1.0907 1.0921 3.4383 2.6405
C8 2.5052 1.5309 3.0214 1.5455 2.7951 2.4875 2.4875 3.4560 2.1657 3.6116 3.9081 2.1833 2.1831 3.8585 2.9681 3.4383 2.6405 2.8376 3.4318 1.0907 1.0921
H9 1.0908 3.6737 2.1657 2.1657 2.1657 3.4560 3.4560 3.4560 4.7645 2.4341 2.5533 2.4341 2.5533 2.4341 2.5533 4.2499 3.9762 4.2499 3.9762 4.2499 3.9762
H10 3.6737 1.0908 3.4560 3.4560 3.4560 2.1657 2.1657 2.1657 4.7645 4.2499 3.9762 4.2499 3.9762 4.2499 3.9762 2.4341 2.5533 2.4341 2.5533 2.4341 2.5533
H11 2.1671 3.3579 1.0907 2.8376 3.4383 2.1833 3.8585 3.6116 2.4341 4.2499 1.7542 3.7534 2.5610 3.7534 4.2821 2.7881 2.3380 4.9031 4.0438 3.9785 4.5887
H12 2.1539 3.1106 1.0921 3.4318 2.6405 2.1831 2.9681 3.9081 2.5533 3.9762 1.7542 4.2821 3.6901 2.5610 3.6901 2.3380 2.9962 4.0438 2.7811 4.5887 4.6830
H13 2.1671 3.3579 3.4383 1.0907 2.8376 3.8585 3.6116 2.1833 2.4341 4.2499 3.7534 4.2821 1.7542 3.7534 2.5610 4.9031 4.0438 3.9785 4.5887 2.7881 2.3380
H14 2.1539 3.1106 2.6405 1.0921 3.4318 2.9681 3.9081 2.1831 2.5533 3.9762 2.5610 3.6901 1.7542 4.2821 3.6901 4.0438 2.7811 4.5887 4.6830 2.3380 2.9962
H15 2.1671 3.3579 2.8376 3.4383 1.0907 3.6116 2.1833 3.8585 2.4341 4.2499 3.7534 2.5610 3.7534 4.2821 1.7542 3.9785 4.5887 2.7881 2.3380 4.9031 4.0438
H16 2.1539 3.1106 3.4318 2.6405 1.0921 3.9081 2.1831 2.9681 2.5533 3.9762 4.2821 3.6901 2.5610 3.6901 1.7542 4.5887 4.6830 2.3380 2.9962 4.0438 2.7811
H17 3.3579 2.1671 2.1833 3.8585 3.6116 1.0907 2.8376 3.4383 4.2499 2.4341 2.7881 2.3380 4.9031 4.0438 3.9785 4.5887 1.7542 3.7534 2.5610 3.7534 4.2821
H18 3.1106 2.1539 2.1831 2.9681 3.9081 1.0921 3.4318 2.6405 3.9762 2.5533 2.3380 2.9962 4.0438 2.7811 4.5887 4.6830 1.7542 4.2821 3.6901 2.5610 3.6901
H19 3.3579 2.1671 3.8585 3.6116 2.1833 3.4383 1.0907 2.8376 4.2499 2.4341 4.9031 4.0438 3.9785 4.5887 2.7881 2.3380 3.7534 4.2821 1.7542 3.7534 2.5610
H20 3.1106 2.1539 2.9681 3.9081 2.1831 2.6405 1.0921 3.4318 3.9762 2.5533 4.0438 2.7811 4.5887 4.6830 2.3380 2.9962 2.5610 3.6901 1.7542 4.2821 3.6901
H21 3.3579 2.1671 3.6116 2.1833 3.8585 2.8376 3.4383 1.0907 4.2499 2.4341 3.9785 4.5887 2.7881 2.3380 4.9031 4.0438 3.7534 2.5610 3.7534 4.2821 1.7542
H22 3.1106 2.1539 3.9081 2.1831 2.9681 3.4318 2.6405 1.0921 3.9762 2.5533 4.5887 4.6830 2.3380 2.9962 4.0438 2.7811 4.2821 3.6901 2.5610 3.6901 1.7542
Maximum atom distance is 4.9031Å 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 109.041 C1 C4 C8 109.041
C1 C5 C7 109.041 C2 C6 C3 109.041
C2 C7 C5 109.041 C2 C8 C4 109.041
C3 C1 C4 108.668 C3 C1 C5 108.668
C4 C1 C5 108.668 C6 C2 C7 108.668
C6 C2 C8 108.668 C7 C2 C8 108.668
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.378 C1 C3 H12 109.255
C1 C4 H13 110.378 C1 C4 H14 109.255
C1 C5 H15 110.378 C1 C5 H17 68.173
C2 C6 H17 110.378 C2 C6 H18 109.255
C2 C7 H19 110.378 C2 C7 H20 109.255
C2 C8 H21 110.378 C2 C8 H22 109.255
C3 C1 H9 110.263 C3 C6 H17 110.642
C3 C6 H18 110.547 C4 C1 H9 110.263
C4 C8 H21 110.642 C4 C8 H22 110.547
C5 C1 H9 110.263 C5 C7 H19 110.642
C5 C7 H20 110.547 C6 C2 H10 110.263
C6 C3 H11 110.642 C6 C3 H12 110.547
C7 C2 H10 110.263 C7 C5 H15 110.642
C7 C5 H16 110.547 C8 C2 H10 110.263
C8 C4 H13 110.642 C8 C4 H14 110.547
H11 C3 H12 106.957 H13 C4 H14 106.957
H15 C5 H16 106.957 H17 C6 H18 106.957
H19 C7 H20 106.957 H21 C8 H22 106.957

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