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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1 D3

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

B97D3/6-31+G**


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3016   -0.0000 -1.3016 0.0000
C2 0.0000 0.0000 -1.3016   0.0000 1.3016 -0.0000
C3 -0.0470 1.4520 0.7789   -1.4520 -0.7789 0.0470
C4 1.2810 -0.6853 0.7789   0.6853 -0.7789 -1.2810
C5 -1.2340 -0.7667 0.7789   0.7667 -0.7789 1.2340
C6 0.0470 1.4520 -0.7789   -1.4520 0.7789 -0.0470
C7 -1.2810 -0.6853 -0.7789   0.6853 0.7789 1.2810
C8 1.2340 -0.7667 -0.7789   0.7667 0.7789 -1.2340
H9 0.0000 0.0000 2.4021   -0.0000 -2.4021 0.0000
H10 0.0000 0.0000 -2.4021   0.0000 2.4021 -0.0000
H11 0.7773 2.0327 1.2190   -2.0327 -1.2190 -0.7773
H12 -0.9818 1.9284 1.1116   -1.9284 -1.1116 0.9818
H13 1.3717 -1.6895 1.2190   1.6895 -1.2190 -1.3717
H14 2.1609 -0.1140 1.1116   0.1140 -1.1116 -2.1609
H15 -2.1490 -0.3432 1.2190   0.3432 -1.2190 2.1490
H16 -1.1792 -1.8144 1.1116   1.8144 -1.1116 1.1792
H17 -0.7773 2.0327 -1.2190   -2.0327 1.2190 0.7773
H18 0.9818 1.9284 -1.1116   -1.9284 1.1116 -0.9818
H19 -1.3717 -1.6895 -1.2190   1.6895 1.2190 1.3717
H20 -2.1609 -0.1140 -1.1116   0.1140 1.1116 2.1609
H21 2.1490 -0.3432 -1.2190   0.3432 1.2190 -2.1490
H22 1.1792 -1.8144 -1.1116   1.8144 1.1116 -1.1792
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 2.6033 1.5440 1.5440 1.5440 2.5376 2.5376 2.5376 1.1005 3.7037 2.1778 2.1723 2.1778 2.1723 2.1778 2.1723 3.3301 3.2414 3.3301 3.2414 3.3301 3.2414
C2 2.6033 2.5376 2.5376 2.5376 1.5440 1.5440 1.5440 3.7037 1.1005 3.3301 3.2414 3.3301 3.2414 3.3301 3.2414 2.1778 2.1723 2.1778 2.1723 2.1778 2.1723
C3 1.5440 2.5376 2.5163 2.5163 1.5607 2.9185 2.9985 2.1784 3.4971 1.1001 1.1006 3.4750 2.7273 2.7991 3.4731 2.2050 2.2044 3.9517 3.2396 3.4694 3.9683
C4 1.5440 2.5376 2.5163 2.5163 2.9185 2.9985 1.5607 2.1784 3.4971 2.7990 3.4731 1.1001 1.1006 3.4750 2.7273 3.9517 3.2396 3.4694 3.9683 2.2050 2.2044
C5 1.5440 2.5376 2.5163 2.5163 2.9985 1.5607 2.9185 2.1784 3.4971 3.4750 2.7273 2.7991 3.4731 1.1001 1.1006 3.4694 3.9683 2.2050 2.2044 3.9517 3.2396
C6 2.5376 1.5440 1.5607 2.9185 2.9985 2.5163 2.5163 3.4971 2.1784 2.2050 2.2044 3.9517 3.2396 3.4694 3.9683 1.1001 1.1006 3.4750 2.7273 2.7991 3.4731
C7 2.5376 1.5440 2.9185 2.9985 1.5607 2.5163 2.5163 3.4971 2.1784 3.9517 3.2396 3.4694 3.9683 2.2050 2.2044 2.7990 3.4731 1.1001 1.1006 3.4750 2.7273
C8 2.5376 1.5440 2.9985 1.5607 2.9185 2.5163 2.5163 3.4971 2.1784 3.4694 3.9683 2.2050 2.2044 3.9517 3.2396 3.4750 2.7273 2.7991 3.4731 1.1001 1.1006
H9 1.1005 3.7037 2.1784 2.1784 2.1784 3.4971 3.4971 3.4971 4.8042 2.4770 2.5195 2.4770 2.5195 2.4770 2.5195 4.2247 4.1266 4.2247 4.1266 4.2247 4.1266
H10 3.7037 1.1005 3.4971 3.4971 3.4971 2.1784 2.1784 2.1784 4.8042 4.2247 4.1266 4.2247 4.1266 4.2247 4.1266 2.4770 2.5195 2.4770 2.5195 2.4770 2.5195
H11 2.1778 3.3301 1.1001 2.7990 3.4750 2.2050 3.9517 3.4694 2.4770 4.2247 1.7654 3.7693 2.5562 3.7693 4.3174 2.8915 2.3419 4.9413 4.3212 3.6701 4.5159
H12 2.1723 3.2414 1.1006 3.4731 2.7273 2.2044 3.2396 3.9683 2.5195 4.1266 1.7654 4.3174 3.7481 2.5562 3.7481 2.3419 2.9662 4.3212 3.2411 4.5159 4.8602
H13 2.1778 3.3301 3.4750 1.1001 2.7991 3.9517 3.4694 2.2050 2.4770 4.2247 3.7693 4.3174 1.7654 3.7693 2.5562 4.9413 4.3212 3.6701 4.5159 2.8915 2.3419
H14 2.1723 3.2414 2.7273 1.1006 3.4731 3.2396 3.9683 2.2044 2.5195 4.1266 2.5562 3.7481 1.7654 4.3174 3.7481 4.3212 3.2411 4.5159 4.8602 2.3419 2.9662
H15 2.1778 3.3301 2.7991 3.4750 1.1001 3.4694 2.2050 3.9517 2.4770 4.2247 3.7693 2.5562 3.7693 4.3174 1.7654 3.6701 4.5159 2.8915 2.3419 4.9413 4.3212
H16 2.1723 3.2414 3.4731 2.7273 1.1006 3.9683 2.2044 3.2396 2.5195 4.1266 4.3174 3.7481 2.5562 3.7481 1.7654 4.5159 4.8602 2.3419 2.9662 4.3212 3.2411
H17 3.3301 2.1778 2.2050 3.9517 3.4694 1.1001 2.7990 3.4750 4.2247 2.4770 2.8915 2.3419 4.9413 4.3212 3.6701 4.5159 1.7654 3.7693 2.5562 3.7693 4.3174
H18 3.2414 2.1723 2.2044 3.2396 3.9683 1.1006 3.4731 2.7273 4.1266 2.5195 2.3419 2.9662 4.3212 3.2411 4.5159 4.8602 1.7654 4.3174 3.7481 2.5562 3.7481
H19 3.3301 2.1778 3.9517 3.4694 2.2050 3.4750 1.1001 2.7991 4.2247 2.4770 4.9413 4.3212 3.6701 4.5159 2.8915 2.3419 3.7693 4.3174 1.7654 3.7693 2.5562
H20 3.2414 2.1723 3.2396 3.9683 2.2044 2.7273 1.1006 3.4731 4.1266 2.5195 4.3212 3.2411 4.5159 4.8602 2.3419 2.9662 2.5562 3.7481 1.7654 4.3174 3.7481
H21 3.3301 2.1778 3.4694 2.2050 3.9517 2.7991 3.4750 1.1001 4.2247 2.4770 3.6701 4.5159 2.8915 2.3419 4.9413 4.3212 3.7693 2.5562 3.7693 4.3174 1.7654
H22 3.2414 2.1723 3.9683 2.2044 3.2396 3.4731 2.7273 1.1006 4.1266 2.5195 4.5159 4.8602 2.3419 2.9662 4.3212 3.2411 4.3174 3.7481 2.5562 3.7481 1.7654
Maximum atom distance is 4.9413Å 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 109.700 C1 C4 C8 109.700
C1 C5 C7 109.700 C2 C6 C3 109.700
C2 C7 C5 109.700 C2 C8 C4 109.700
C3 C1 C4 109.095 C3 C1 C5 109.095
C4 C1 C5 109.095 C6 C2 C7 109.095
C6 C2 C8 109.095 C7 C2 C8 109.095
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.595 C1 C3 H12 109.545
C1 C4 H13 109.595 C1 C4 H14 109.545
C1 C5 H15 109.595 C1 C5 H17 71.994
C2 C6 H17 109.595 C2 C6 H18 109.545
C2 C7 H19 109.595 C2 C7 H20 109.545
C2 C8 H21 109.595 C2 C8 H22 109.545
C3 C1 H9 109.845 C3 C6 H17 110.725
C3 C6 H18 111.241 C4 C1 H9 109.845
C4 C8 H21 110.725 C4 C8 H22 111.241
C5 C1 H9 109.845 C5 C7 H19 110.725
C5 C7 H20 111.241 C6 C2 H10 109.845
C6 C3 H11 110.725 C6 C3 H12 111.241
C7 C2 H10 109.845 C7 C5 H15 110.725
C7 C5 H16 111.241 C8 C2 H10 109.845
C8 C4 H13 110.725 C8 C4 H14 111.241
H11 C3 H12 105.964 H13 C4 H14 105.964
H15 C5 H16 105.964 H17 C6 H18 105.964
H19 C7 H20 105.964 H21 C8 H22 105.964

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