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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

MP2/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9369   0.0000 0.0000 0.9369
C2 0.0000 1.2337 0.0000   1.2337 0.0000 0.0000
C3 1.0685 -0.6169 0.0000   -0.6169 1.0685 0.0000
C4 -1.0685 -0.6169 0.0000   -0.6169 -1.0685 0.0000
C5 0.0000 0.0000 -0.9369   0.0000 0.0000 -0.9369
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 0.9053 1.8504 0.0000   1.8504 0.9053 0.0000
H9 -0.9053 1.8504 0.0000   1.8504 -0.9053 0.0000
H10 1.1498 -1.7092 0.0000   -1.7092 1.1498 0.0000
H11 2.0551 -0.1412 0.0000   -0.1412 2.0551 0.0000
H12 -2.0551 -0.1412 0.0000   -0.1412 -2.0551 0.0000
H13 -1.1498 -1.7092 0.0000   -1.7092 -1.1498 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5492 1.5492 1.5492 1.8738 1.0942 2.9680 2.2630 2.2630 2.2630 2.2630 2.2630 2.2630
C2 1.5492 2.1369 2.1369 1.5492 2.3764 2.3764 1.0953 1.0953 3.1596 2.4726 2.4726 3.1596
C3 1.5492 2.1369 2.1369 1.5492 2.3764 2.3764 2.4726 3.1596 1.0953 1.0953 3.1596 2.4726
C4 1.5492 2.1369 2.1369 1.5492 2.3764 2.3764 3.1596 2.4726 2.4726 3.1596 1.0953 1.0953
C5 1.8738 1.5492 1.5492 1.5492 2.9680 1.0942 2.2630 2.2630 2.2630 2.2630 2.2630 2.2630
H6 1.0942 2.3764 2.3764 2.3764 2.9680 4.0621 2.8928 2.8928 2.8928 2.8928 2.8928 2.8928
H7 2.9680 2.3764 2.3764 2.3764 1.0942 4.0621 2.8928 2.8928 2.8928 2.8928 2.8928 2.8928
H8 2.2630 1.0953 2.4726 3.1596 2.2630 2.8928 2.8928 1.8106 3.5679 2.2996 3.5679 4.1102
H9 2.2630 1.0953 3.1596 2.4726 2.2630 2.8928 2.8928 1.8106 4.1102 3.5679 2.2996 3.5679
H10 2.2630 3.1596 1.0953 2.4726 2.2630 2.8928 2.8928 3.5679 4.1102 1.8106 3.5679 2.2996
H11 2.2630 2.4726 1.0953 3.1596 2.2630 2.8928 2.8928 2.2996 3.5679 1.8106 4.1102 3.5679
H12 2.2630 2.4726 3.1596 1.0953 2.2630 2.8928 2.8928 3.5679 2.2996 3.5679 4.1102 1.8106
H13 2.2630 3.1596 2.4726 1.0953 2.2630 2.8928 2.8928 4.1102 3.5679 2.2996 3.5679 1.8106
Maximum atom distance is 4.1102Å 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 74.426 C1 C3 C5 74.426
C1 C4 C5 74.426 C2 C1 C3 87.212
C2 C1 C4 87.212 C2 C5 C3 87.212
C2 C5 C4 87.212 C3 C1 C4 87.212
C3 C5 C4 87.212
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.636 C1 C2 H9 116.636
C1 C3 H10 116.636 C1 C3 H11 116.636
C1 C4 H12 116.636 C1 C4 H13 116.636
C2 C1 H6 127.213 C2 C5 H7 127.213
C3 C1 H6 127.213 C3 C5 H7 127.213
C4 C1 H6 127.213 C4 C5 H7 127.213
C5 C2 H8 116.636 C5 C2 H9 116.636
C5 C3 H10 116.636 C5 C3 H11 116.636
C5 C4 H12 116.636 C5 C4 H13 116.636
H8 C2 H9 111.481 H10 C3 H11 111.481
H12 C4 H13 111.481

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