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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/6-31G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9612   0.0000 0.0000 0.9612
C2 0.0000 1.2615 0.0000   -0.3749 1.2045 0.0000
C3 1.0925 -0.6307 0.0000   1.2305 -0.2776 0.0000
C4 -1.0925 -0.6307 0.0000   -0.8557 -0.9269 0.0000
C5 0.0000 0.0000 -0.9612   0.0000 0.0000 -0.9612
H6 0.0000 0.0000 2.0551   0.0000 0.0000 2.0551
H7 0.0000 0.0000 -2.0551   0.0000 0.0000 -2.0551
H8 0.9094 1.8754 0.0000   0.3110 2.0610 0.0000
H9 -0.9094 1.8754 0.0000   -1.4257 1.5204 0.0000
H10 1.1694 -1.7253 0.0000   1.6293 -1.2998 0.0000
H11 2.0789 -0.1501 0.0000   2.0296 0.4745 0.0000
H12 -2.0789 -0.1501 0.0000   -1.9403 -0.7611 0.0000
H13 -1.1694 -1.7253 0.0000   -0.6039 -1.9949 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5859 1.5859 1.5859 1.9223 1.0939 3.0162 2.2952 2.2952 2.2952 2.2952 2.2952 2.2952
C2 1.5859 2.1849 2.1849 1.5859 2.4114 2.4114 1.0973 1.0973 3.2076 2.5128 2.5128 3.2076
C3 1.5859 2.1849 2.1849 1.5859 2.4114 2.4114 2.5128 3.2076 1.0973 1.0973 3.2076 2.5128
C4 1.5859 2.1849 2.1849 1.5859 2.4114 2.4114 3.2076 2.5128 2.5128 3.2076 1.0973 1.0973
C5 1.9223 1.5859 1.5859 1.5859 3.0162 1.0939 2.2952 2.2952 2.2952 2.2952 2.2952 2.2952
H6 1.0939 2.4114 2.4114 2.4114 3.0162 4.1102 2.9271 2.9271 2.9270 2.9271 2.9271 2.9270
H7 3.0162 2.4114 2.4114 2.4114 1.0939 4.1102 2.9271 2.9271 2.9270 2.9271 2.9271 2.9270
H8 2.2952 1.0973 2.5128 3.2076 2.2952 2.9271 2.9271 1.8189 3.6101 2.3389 3.6101 4.1578
H9 2.2952 1.0973 3.2076 2.5128 2.2952 2.9271 2.9271 1.8189 4.1578 3.6101 2.3389 3.6101
H10 2.2952 3.2076 1.0973 2.5128 2.2952 2.9270 2.9270 3.6101 4.1578 1.8189 3.6101 2.3389
H11 2.2952 2.5128 1.0973 3.2076 2.2952 2.9271 2.9271 2.3389 3.6101 1.8189 4.1578 3.6101
H12 2.2952 2.5128 3.2076 1.0973 2.2952 2.9271 2.9271 3.6101 2.3389 3.6101 4.1578 1.8189
H13 2.2952 3.2076 2.5128 1.0973 2.2952 2.9270 2.9270 4.1578 3.6101 2.3389 3.6101 1.8189
Maximum atom distance is 4.1578Å 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 74.610 C1 C3 C5 74.610
C1 C4 C5 74.610 C2 C1 C3 87.079
C2 C1 C4 87.079 C2 C5 C3 87.079
C2 C5 C4 87.079 C3 C1 C4 87.079
C3 C5 C4 87.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.427 C1 C2 H9 116.427
C1 C3 H10 116.427 C1 C3 H11 116.427
C1 C4 H12 116.427 C1 C4 H13 116.427
C2 C1 H6 127.305 C2 C5 H7 127.305
C3 C1 H6 127.305 C3 C5 H7 127.305
C4 C1 H6 127.305 C4 C5 H7 127.305
C5 C2 H8 116.427 C5 C2 H9 116.427
C5 C3 H10 116.427 C5 C3 H11 116.427
C5 C4 H12 116.427 C5 C4 H13 116.427
H8 C2 H9 111.955 H10 C3 H11 111.955
H12 C4 H13 111.955

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