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Geometry for C5H8 (Bicyclo[1.1.1]pentane) 1A1' D3H

1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N

mPW1PW91/3-21G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9571   0.0000 0.0000 0.9571
C2 0.0000 1.2510 0.0000   -0.0749 1.2487 0.0000
C3 1.0834 -0.6255 0.0000   1.1189 -0.5595 0.0000
C4 -1.0834 -0.6255 0.0000   -1.0440 -0.6893 0.0000
C5 0.0000 0.0000 -0.9571   0.0000 0.0000 -0.9571
H6 0.0000 0.0000 2.0422   0.0000 0.0000 2.0422
H7 0.0000 0.0000 -2.0422   0.0000 0.0000 -2.0422
H8 0.9107 1.8544 0.0000   0.7980 1.9056 0.0000
H9 -0.9107 1.8544 0.0000   -1.0202 1.7965 0.0000
H10 1.1506 -1.7159 0.0000   1.2513 -1.6439 0.0000
H11 2.0613 -0.1385 0.0000   2.0659 -0.0147 0.0000
H12 -2.0613 -0.1385 0.0000   -2.0493 -0.2617 0.0000
H13 -1.1506 -1.7159 0.0000   -1.0457 -1.7818 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5751 1.5751 1.5751 1.9142 1.0851 2.9993 2.2769 2.2769 2.2769 2.2769 2.2769 2.2769
C2 1.5751 2.1668 2.1668 1.5751 2.3949 2.3949 1.0925 1.0925 3.1822 2.4859 2.4859 3.1822
C3 1.5751 2.1668 2.1668 1.5751 2.3949 2.3949 2.4859 3.1822 1.0925 1.0925 3.1822 2.4859
C4 1.5751 2.1668 2.1668 1.5751 2.3949 2.3949 3.1822 2.4859 2.4859 3.1822 1.0925 1.0925
C5 1.9142 1.5751 1.5751 1.5751 2.9993 1.0851 2.2769 2.2769 2.2769 2.2769 2.2769 2.2769
H6 1.0851 2.3949 2.3949 2.3949 2.9993 4.0843 2.9049 2.9049 2.9049 2.9049 2.9049 2.9049
H7 2.9993 2.3949 2.3949 2.3949 1.0851 4.0843 2.9049 2.9049 2.9049 2.9049 2.9049 2.9049
H8 2.2769 1.0925 2.4859 3.1822 2.2769 2.9049 2.9049 1.8215 3.5784 2.3012 3.5784 4.1227
H9 2.2769 1.0925 3.1822 2.4859 2.2769 2.9049 2.9049 1.8215 4.1227 3.5784 2.3012 3.5784
H10 2.2769 3.1822 1.0925 2.4859 2.2769 2.9049 2.9049 3.5784 4.1227 1.8215 3.5784 2.3012
H11 2.2769 2.4859 1.0925 3.1822 2.2769 2.9049 2.9049 2.3012 3.5784 1.8215 4.1227 3.5784
H12 2.2769 2.4859 3.1822 1.0925 2.2769 2.9049 2.9049 3.5784 2.3012 3.5784 4.1227 1.8215
H13 2.2769 3.1822 2.4859 1.0925 2.2769 2.9049 2.9049 4.1227 3.5784 2.3012 3.5784 1.8215
Maximum atom distance is 4.1227Å between atoms H11 and H12.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.837 C1 C3 C5 74.837
C1 C4 C5 74.837 C2 C1 C3 86.914
C2 C1 C4 86.914 C2 C5 C3 86.914
C2 C5 C4 86.914 C3 C1 C4 86.914
C3 C5 C4 86.914
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.019 C1 C2 H9 116.019
C1 C3 H10 116.019 C1 C3 H11 116.019
C1 C4 H12 116.019 C1 C4 H13 116.019
C2 C1 H6 127.419 C2 C5 H7 127.419
C3 C1 H6 127.419 C3 C5 H7 127.419
C4 C1 H6 127.419 C4 C5 H7 127.419
C5 C2 H8 116.019 C5 C2 H9 116.019
C5 C3 H10 116.019 C5 C3 H11 116.019
C5 C4 H12 116.019 C5 C4 H13 116.019
H8 C2 H9 112.947 H10 C3 H11 112.947
H12 C4 H13 112.947

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