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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

MP2=FULL/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 0.9677   0.0000 0.0000 0.9677
C2 0.0000 1.2637 0.0000   0.3222 1.2219 0.0000
C3 1.0944 -0.6319 0.0000   0.8971 -0.8900 0.0000
C4 -1.0944 -0.6319 0.0000   -1.2193 -0.3319 0.0000
C5 0.0000 0.0000 -0.9677   0.0000 0.0000 -0.9677
H6 0.0000 0.0000 2.0548   0.0000 0.0000 2.0548
H7 0.0000 0.0000 -2.0548   0.0000 0.0000 -2.0548
H8 0.9113 1.8672 0.0000   1.3573 1.5731 0.0000
H9 -0.9113 1.8672 0.0000   -0.4051 2.0379 0.0000
H10 1.1614 -1.7228 0.0000   0.6837 -1.9620 0.0000
H11 2.0727 -0.1444 0.0000   1.9674 -0.6681 0.0000
H12 -2.0727 -0.1444 0.0000   -2.0410 0.3889 0.0000
H13 -1.1614 -1.7228 0.0000   -1.5623 -1.3697 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5917 1.5917 1.5917 1.9355 1.0871 3.0225 2.2921 2.2921 2.2921 2.2921 2.2921 2.2921
C2 1.5917 2.1888 2.1888 1.5917 2.4123 2.4123 1.0930 1.0930 3.2044 2.5058 2.5058 3.2044
C3 1.5917 2.1888 2.1888 1.5917 2.4123 2.4123 2.5058 3.2044 1.0930 1.0930 3.2044 2.5058
C4 1.5917 2.1888 2.1888 1.5917 2.4123 2.4123 3.2044 2.5058 2.5058 3.2044 1.0930 1.0930
C5 1.9355 1.5917 1.5917 1.5917 3.0225 1.0871 2.2921 2.2921 2.2921 2.2921 2.2921 2.2921
H6 1.0871 2.4123 2.4123 2.4123 3.0225 4.1096 2.9222 2.9222 2.9222 2.9222 2.9222 2.9222
H7 3.0225 2.4123 2.4123 2.4123 1.0871 4.1096 2.9222 2.9222 2.9222 2.9222 2.9222 2.9222
H8 2.2921 1.0930 2.5058 3.2044 2.2921 2.9222 2.9222 1.8227 3.5988 2.3228 3.5988 4.1454
H9 2.2921 1.0930 3.2044 2.5058 2.2921 2.9222 2.9222 1.8227 4.1454 3.5988 2.3228 3.5988
H10 2.2921 3.2044 1.0930 2.5058 2.2921 2.9222 2.9222 3.5988 4.1454 1.8227 3.5988 2.3228
H11 2.2921 2.5058 1.0930 3.2044 2.2921 2.9222 2.9222 2.3228 3.5988 1.8227 4.1454 3.5988
H12 2.2921 2.5058 3.2044 1.0930 2.2921 2.9222 2.9222 3.5988 2.3228 3.5988 4.1454 1.8227
H13 2.2921 3.2044 2.5058 1.0930 2.2921 2.9222 2.9222 4.1454 3.5988 2.3228 3.5988 1.8227
Maximum atom distance is 4.1454Å 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 74.890 C1 C3 C5 74.890
C1 C4 C5 74.890 C2 C1 C3 86.876
C2 C1 C4 86.876 C2 C5 C3 86.876
C2 C5 C4 86.876 C3 C1 C4 86.876
C3 C5 C4 86.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.000 C1 C2 H9 116.000
C1 C3 H10 116.000 C1 C3 H11 116.000
C1 C4 H12 116.000 C1 C4 H13 116.000
C2 C1 H6 127.445 C2 C5 H7 127.445
C3 C1 H6 127.445 C3 C5 H7 127.445
C4 C1 H6 127.445 C4 C5 H7 127.445
C5 C2 H8 116.000 C5 C2 H9 116.000
C5 C3 H10 116.000 C5 C3 H11 116.000
C5 C4 H12 116.000 C5 C4 H13 116.000
H8 C2 H9 112.972 H10 C3 H11 112.972
H12 C4 H13 112.972

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