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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

B97D3/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9377   0.0000 0.0000 0.9377
C2 0.0000 1.2413 0.0000   -0.7015 1.0241 0.0000
C3 1.0750 -0.6207 0.0000   1.2376 0.0955 0.0000
C4 -1.0750 -0.6207 0.0000   -0.5361 -1.1196 0.0000
C5 0.0000 0.0000 -0.9377   0.0000 0.0000 -0.9377
H6 0.0000 0.0000 2.0311   0.0000 0.0000 2.0311
H7 0.0000 0.0000 -2.0311   0.0000 0.0000 -2.0311
H8 0.9061 1.8555 0.0000   -0.3011 2.0428 0.0000
H9 -0.9061 1.8555 0.0000   -1.7961 1.0187 0.0000
H10 1.1538 -1.7124 0.0000   1.9197 -0.7606 0.0000
H11 2.0599 -0.1430 0.0000   1.7803 1.0461 0.0000
H12 -2.0599 -0.1430 0.0000   -1.6186 -1.2822 0.0000
H13 -1.1538 -1.7124 0.0000   0.0159 -2.0648 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5557 1.5557 1.5557 1.8754 1.0934 2.9688 2.2678 2.2678 2.2678 2.2678 2.2678 2.2678
C2 1.5557 2.1500 2.1500 1.5557 2.3804 2.3804 1.0946 1.0946 3.1711 2.4819 2.4819 3.1711
C3 1.5557 2.1500 2.1500 1.5557 2.3804 2.3804 2.4819 3.1711 1.0946 1.0946 3.1711 2.4819
C4 1.5557 2.1500 2.1500 1.5557 2.3804 2.3804 3.1711 2.4819 2.4819 3.1711 1.0946 1.0946
C5 1.8754 1.5557 1.5557 1.5557 2.9688 1.0934 2.2678 2.2678 2.2678 2.2678 2.2678 2.2678
H6 1.0934 2.3804 2.3804 2.3804 2.9688 4.0622 2.8964 2.8964 2.8964 2.8964 2.8964 2.8964
H7 2.9688 2.3804 2.3804 2.3804 1.0934 4.0622 2.8964 2.8964 2.8964 2.8964 2.8964 2.8964
H8 2.2678 1.0946 2.4819 3.1711 2.2678 2.8964 2.8964 1.8121 3.5765 2.3077 3.5765 4.1198
H9 2.2678 1.0946 3.1711 2.4819 2.2678 2.8964 2.8964 1.8121 4.1198 3.5765 2.3077 3.5765
H10 2.2678 3.1711 1.0946 2.4819 2.2678 2.8964 2.8964 3.5765 4.1198 1.8121 3.5765 2.3077
H11 2.2678 2.4819 1.0946 3.1711 2.2678 2.8964 2.8964 2.3077 3.5765 1.8121 4.1198 3.5765
H12 2.2678 2.4819 3.1711 1.0946 2.2678 2.8964 2.8964 3.5765 2.3077 3.5765 4.1198 1.8121
H13 2.2678 3.1711 2.4819 1.0946 2.2678 2.8964 2.8964 4.1198 3.5765 2.3077 3.5765 1.8121
Maximum atom distance is 4.1198Å between atoms H8 and H13.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.136 C1 C3 C5 74.136
C1 C4 C5 74.136 C2 C1 C3 87.422
C2 C1 C4 87.422 C2 C5 C3 87.422
C2 C5 C4 87.422 C3 C1 C4 87.422
C3 C5 C4 87.422
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.596 C1 C2 H9 116.596
C1 C3 H10 116.596 C1 C3 H11 116.596
C1 C4 H12 116.596 C1 C4 H13 116.596
C2 C1 H6 127.068 C2 C5 H7 127.068
C3 C1 H6 127.068 C3 C5 H7 127.068
C4 C1 H6 127.068 C4 C5 H7 127.068
C5 C2 H8 116.596 C5 C2 H9 116.596
C5 C3 H10 116.596 C5 C3 H11 116.596
C5 C4 H12 116.596 C5 C4 H13 116.596
H8 C2 H9 111.740 H10 C3 H11 111.740
H12 C4 H13 111.740

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