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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

QCISD/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 0.9402   0.0000 0.0000 0.9402
C2 0.0000 1.2376 0.0000   -0.0000 1.2376 0.0000
C3 1.0718 -0.6188 0.0000   1.0718 -0.6188 0.0000
C4 -1.0718 -0.6188 0.0000   -1.0718 -0.6188 0.0000
C5 0.0000 0.0000 -0.9402   0.0000 0.0000 -0.9402
H6 0.0000 0.0000 2.0357   0.0000 0.0000 2.0357
H7 0.0000 0.0000 -2.0357   0.0000 0.0000 -2.0357
H8 0.9060 1.8568 0.0000   0.9060 1.8568 0.0000
H9 -0.9060 1.8568 0.0000   -0.9060 1.8568 0.0000
H10 1.1550 -1.7130 0.0000   1.1550 -1.7130 0.0000
H11 2.0611 -0.1438 0.0000   2.0611 -0.1438 0.0000
H12 -2.0611 -0.1438 0.0000   -2.0610 -0.1438 0.0000
H13 -1.1550 -1.7130 0.0000   -1.1550 -1.7130 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5543 1.5543 1.5543 1.8805 1.0955 2.9759 2.2699 2.2699 2.2699 2.2699 2.2699 2.2699
C2 1.5543 2.1436 2.1436 1.5543 2.3824 2.3824 1.0974 1.0974 3.1687 2.4811 2.4811 3.1687
C3 1.5543 2.1436 2.1436 1.5543 2.3824 2.3824 2.4811 3.1687 1.0974 1.0974 3.1687 2.4811
C4 1.5543 2.1436 2.1436 1.5543 2.3824 2.3824 3.1687 2.4811 2.4811 3.1687 1.0974 1.0974
C5 1.8805 1.5543 1.5543 1.5543 2.9759 1.0955 2.2699 2.2699 2.2699 2.2699 2.2699 2.2699
H6 1.0955 2.3824 2.3824 2.3824 2.9759 4.0714 2.9005 2.9005 2.9005 2.9005 2.9005 2.9005
H7 2.9759 2.3824 2.3824 2.3824 1.0955 4.0714 2.9005 2.9005 2.9005 2.9005 2.9005 2.9005
H8 2.2699 1.0974 2.4811 3.1687 2.2699 2.9005 2.9005 1.8120 3.5785 2.3101 3.5785 4.1221
H9 2.2699 1.0974 3.1687 2.4811 2.2699 2.9005 2.9005 1.8120 4.1221 3.5785 2.3101 3.5785
H10 2.2699 3.1687 1.0974 2.4811 2.2699 2.9005 2.9005 3.5785 4.1221 1.8120 3.5785 2.3101
H11 2.2699 2.4811 1.0974 3.1687 2.2699 2.9005 2.9005 2.3101 3.5785 1.8120 4.1221 3.5785
H12 2.2699 2.4811 3.1687 1.0974 2.2699 2.9005 2.9005 3.5785 2.3101 3.5785 4.1221 1.8120
H13 2.2699 3.1687 2.4811 1.0974 2.2699 2.9005 2.9005 4.1221 3.5785 2.3101 3.5785 1.8120
Maximum atom distance is 4.1221Å 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 74.449 C1 C3 C5 74.449
C1 C4 C5 74.449 C2 C1 C3 87.195
C2 C1 C4 87.195 C2 C5 C3 87.195
C2 C5 C4 87.195 C3 C1 C4 87.195
C3 C5 C4 87.195
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.698 C1 C2 H9 116.698
C1 C3 H10 116.698 C1 C3 H11 116.698
C1 C4 H12 116.698 C1 C4 H13 116.698
C2 C1 H6 127.225 C2 C5 H7 127.225
C3 C1 H6 127.225 C3 C5 H7 127.225
C4 C1 H6 127.225 C4 C5 H7 127.225
C5 C2 H8 116.698 C5 C2 H9 116.698
C5 C3 H10 116.698 C5 C3 H11 116.698
C5 C4 H12 116.698 C5 C4 H13 116.698
H8 C2 H9 111.301 H10 C3 H11 111.301
H12 C4 H13 111.301

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