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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

B3LYP/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 0.9403   0.0000 0.0000 0.9403
C2 0.0000 1.2403 0.0000   -0.6174 1.0758 0.0000
C3 1.0742 -0.6202 0.0000   1.2403 -0.0032 0.0000
C4 -1.0742 -0.6202 0.0000   -0.6230 -1.0725 0.0000
C5 0.0000 0.0000 -0.9403   0.0000 0.0000 -0.9403
H6 0.0000 0.0000 2.0334   0.0000 0.0000 2.0334
H7 0.0000 0.0000 -2.0334   0.0000 0.0000 -2.0334
H8 0.9041 1.8580 0.0000   -0.1406 2.0615 0.0000
H9 -0.9041 1.8580 0.0000   -1.7090 1.1615 0.0000
H10 1.1570 -1.7120 0.0000   1.8556 -0.9090 0.0000
H11 2.0611 -0.1460 0.0000   1.8603 0.8993 0.0000
H12 -2.0611 -0.1460 0.0000   -1.7150 -1.1525 0.0000
H13 -1.1570 -1.7120 0.0000   -0.1514 -2.0607 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5564 1.5564 1.5564 1.8805 1.0931 2.9736 2.2702 2.2702 2.2702 2.2702 2.2702 2.2702
C2 1.5564 2.1483 2.1483 1.5564 2.3818 2.3818 1.0950 1.0950 3.1709 2.4840 2.4840 3.1709
C3 1.5564 2.1483 2.1483 1.5564 2.3818 2.3818 2.4840 3.1709 1.0950 1.0950 3.1709 2.4840
C4 1.5564 2.1483 2.1483 1.5564 2.3818 2.3818 3.1709 2.4840 2.4840 3.1709 1.0950 1.0950
C5 1.8805 1.5564 1.5564 1.5564 2.9736 1.0931 2.2702 2.2702 2.2702 2.2702 2.2702 2.2702
H6 1.0931 2.3818 2.3818 2.3818 2.9736 4.0667 2.8990 2.8990 2.8990 2.8990 2.8990 2.8990
H7 2.9736 2.3818 2.3818 2.3818 1.0931 4.0667 2.8990 2.8990 2.8990 2.8990 2.8990 2.8990
H8 2.2702 1.0950 2.4840 3.1709 2.2702 2.8990 2.8990 1.8082 3.5789 2.3140 3.5789 4.1222
H9 2.2702 1.0950 3.1709 2.4840 2.2702 2.8990 2.8990 1.8082 4.1222 3.5789 2.3140 3.5789
H10 2.2702 3.1709 1.0950 2.4840 2.2702 2.8990 2.8990 3.5789 4.1222 1.8082 3.5789 2.3140
H11 2.2702 2.4840 1.0950 3.1709 2.2702 2.8990 2.8990 2.3140 3.5789 1.8082 4.1222 3.5789
H12 2.2702 2.4840 3.1709 1.0950 2.2702 2.8990 2.8990 3.5789 2.3140 3.5789 4.1222 1.8082
H13 2.2702 3.1709 2.4840 1.0950 2.2702 2.8990 2.8990 4.1222 3.5789 2.3140 3.5789 1.8082
Maximum atom distance is 4.1222Å 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 74.330 C1 C3 C5 74.330
C1 C4 C5 74.330 C2 C1 C3 87.282
C2 C1 C4 87.282 C2 C5 C3 87.282
C2 C5 C4 87.282 C3 C1 C4 87.282
C3 C5 C4 87.282
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.714 C1 C2 H9 116.714
C1 C3 H10 116.714 C1 C3 H11 116.714
C1 C4 H12 116.714 C1 C4 H13 116.714
C2 C1 H6 127.165 C2 C5 H7 127.165
C3 C1 H6 127.165 C3 C5 H7 127.165
C4 C1 H6 127.165 C4 C5 H7 127.165
C5 C2 H8 116.714 C5 C2 H9 116.714
C5 C3 H10 116.714 C5 C3 H11 116.714
C5 C4 H12 116.714 C5 C4 H13 116.714
H8 C2 H9 111.320 H10 C3 H11 111.320
H12 C4 H13 111.320

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