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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

PBE1PBE/aug-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 0.9369   0.0000 0.0000 0.9369
C2 0.0000 1.2352 0.0000   1.2262 -0.1489 0.0000
C3 1.0697 -0.6176 0.0000   -0.4841 1.1364 0.0000
C4 -1.0697 -0.6176 0.0000   -0.7421 -0.9874 0.0000
C5 0.0000 0.0000 -0.9369   0.0000 0.0000 -0.9369
H6 0.0000 0.0000 2.0345   0.0000 0.0000 2.0345
H7 0.0000 0.0000 -2.0345   0.0000 0.0000 -2.0345
H8 0.9088 1.8531 0.0000   1.9491 0.6788 0.0000
H9 -0.9088 1.8531 0.0000   1.7300 -1.1256 0.0000
H10 1.1504 -1.7136 0.0000   -1.5624 1.3486 0.0000
H11 2.0592 -0.1395 0.0000   0.1098 2.0610 0.0000
H12 -2.0592 -0.1395 0.0000   -0.3867 -2.0274 0.0000
H13 -1.1504 -1.7136 0.0000   -1.8398 -0.9354 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5503 1.5503 1.5503 1.8738 1.0976 2.9714 2.2666 2.2666 2.2666 2.2666 2.2666 2.2666
C2 1.5503 2.1394 2.1394 1.5503 2.3801 2.3801 1.0990 1.0990 3.1653 2.4759 2.4759 3.1653
C3 1.5503 2.1394 2.1394 1.5503 2.3801 2.3801 2.4759 3.1653 1.0990 1.0990 3.1653 2.4759
C4 1.5503 2.1394 2.1394 1.5503 2.3801 2.3801 3.1653 2.4759 2.4759 3.1653 1.0990 1.0990
C5 1.8738 1.5503 1.5503 1.5503 2.9714 1.0976 2.2666 2.2666 2.2666 2.2666 2.2666 2.2666
H6 1.0976 2.3801 2.3801 2.3801 2.9714 4.0690 2.8981 2.8981 2.8981 2.8981 2.8981 2.8981
H7 2.9714 2.3801 2.3801 2.3801 1.0976 4.0690 2.8981 2.8981 2.8981 2.8981 2.8981 2.8981
H8 2.2666 1.0990 2.4759 3.1653 2.2666 2.8981 2.8981 1.8177 3.5748 2.3008 3.5748 4.1184
H9 2.2666 1.0990 3.1653 2.4759 2.2666 2.8981 2.8981 1.8177 4.1184 3.5748 2.3008 3.5748
H10 2.2666 3.1653 1.0990 2.4759 2.2666 2.8981 2.8981 3.5748 4.1184 1.8177 3.5748 2.3008
H11 2.2666 2.4759 1.0990 3.1653 2.2666 2.8981 2.8981 2.3008 3.5748 1.8177 4.1184 3.5748
H12 2.2666 2.4759 3.1653 1.0990 2.2666 2.8981 2.8981 3.5748 2.3008 3.5748 4.1184 1.8177
H13 2.2666 3.1653 2.4759 1.0990 2.2666 2.8981 2.8981 4.1184 3.5748 2.3008 3.5748 1.8177
Maximum atom distance is 4.1184Å 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 74.359 C1 C3 C5 74.359
C1 C4 C5 74.359 C2 C1 C3 87.261
C2 C1 C4 87.261 C2 C5 C3 87.261
C2 C5 C4 87.261 C3 C1 C4 87.261
C3 C5 C4 87.261
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.612 C1 C2 H9 116.612
C1 C3 H10 116.612 C1 C3 H11 116.612
C1 C4 H12 116.612 C1 C4 H13 116.612
C2 C1 H6 127.180 C2 C5 H7 127.180
C3 C1 H6 127.180 C3 C5 H7 127.180
C4 C1 H6 127.180 C4 C5 H7 127.180
C5 C2 H8 116.612 C5 C2 H9 116.612
C5 C3 H10 116.612 C5 C3 H11 116.612
C5 C4 H12 116.612 C5 C4 H13 116.612
H8 C2 H9 111.581 H10 C3 H11 111.581
H12 C4 H13 111.581

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