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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

B2PLYP=FULLultrafine/cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9425   0.0000 0.0000 0.9425
C2 0.0000 1.2404 0.0000   1.1155 -0.5425 0.0000
C3 1.0742 -0.6202 0.0000   -0.0880 1.2373 0.0000
C4 -1.0742 -0.6202 0.0000   -1.0276 -0.6948 0.0000
C5 0.0000 0.0000 -0.9425   0.0000 0.0000 -0.9425
H6 0.0000 0.0000 2.0416   0.0000 0.0000 2.0416
H7 0.0000 0.0000 -2.0416   0.0000 0.0000 -2.0416
H8 0.9106 1.8586 0.0000   2.0697 0.0061 0.0000
H9 -0.9106 1.8586 0.0000   1.2732 -1.6317 0.0000
H10 1.1543 -1.7179 0.0000   -1.0401 1.7894 0.0000
H11 2.0649 -0.1407 0.0000   0.7765 1.9185 0.0000
H12 -2.0649 -0.1407 0.0000   -1.0296 -1.7954 0.0000
H13 -1.1543 -1.7179 0.0000   -2.0497 -0.2868 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5579 1.5579 1.5579 1.8851 1.0990 2.9841 2.2742 2.2742 2.2742 2.2742 2.2742 2.2742
C2 1.5579 2.1485 2.1485 1.5579 2.3889 2.3889 1.1006 1.1006 3.1756 2.4842 2.4842 3.1756
C3 1.5579 2.1485 2.1485 1.5579 2.3889 2.3889 2.4842 3.1756 1.1006 1.1006 3.1756 2.4842
C4 1.5579 2.1485 2.1485 1.5579 2.3889 2.3889 3.1756 2.4842 2.4842 3.1756 1.1006 1.1006
C5 1.8851 1.5579 1.5579 1.5579 2.9841 1.0990 2.2742 2.2742 2.2742 2.2742 2.2742 2.2742
H6 1.0990 2.3889 2.3889 2.3889 2.9841 4.0832 2.9072 2.9072 2.9072 2.9072 2.9072 2.9072
H7 2.9841 2.3889 2.3889 2.3889 1.0990 4.0832 2.9072 2.9072 2.9072 2.9072 2.9072 2.9072
H8 2.2742 1.1006 2.4842 3.1756 2.2742 2.9072 2.9072 1.8212 3.5848 2.3087 3.5848 4.1298
H9 2.2742 1.1006 3.1756 2.4842 2.2742 2.9072 2.9072 1.8212 4.1298 3.5848 2.3087 3.5848
H10 2.2742 3.1756 1.1006 2.4842 2.2742 2.9072 2.9072 3.5848 4.1298 1.8212 3.5848 2.3087
H11 2.2742 2.4842 1.1006 3.1756 2.2742 2.9072 2.9072 2.3087 3.5848 1.8212 4.1298 3.5848
H12 2.2742 2.4842 3.1756 1.1006 2.2742 2.9072 2.9072 3.5848 2.3087 3.5848 4.1298 1.8212
H13 2.2742 3.1756 2.4842 1.1006 2.2742 2.9072 2.9072 4.1298 3.5848 2.3087 3.5848 1.8212
Maximum atom distance is 4.1298Å 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 74.459 C1 C3 C5 74.459
C1 C4 C5 74.459 C2 C1 C3 87.188
C2 C1 C4 87.188 C2 C5 C3 87.188
C2 C5 C4 87.188 C3 C1 C4 87.188
C3 C5 C4 87.188
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.566 C1 C2 H9 116.566
C1 C3 H10 116.566 C1 C3 H11 116.566
C1 C4 H12 116.566 C1 C4 H13 116.566
C2 C1 H6 127.229 C2 C5 H7 127.229
C3 C1 H6 127.229 C3 C5 H7 127.229
C4 C1 H6 127.229 C4 C5 H7 127.229
C5 C2 H8 116.566 C5 C2 H9 116.566
C5 C3 H10 116.566 C5 C3 H11 116.566
C5 C4 H12 116.566 C5 C4 H13 116.566
H8 C2 H9 111.655 H10 C3 H11 111.655
H12 C4 H13 111.655

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