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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

B3LYPultrafine/6-311G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9413   0.0000 0.0000 0.9413
C2 0.0000 1.2408 0.0000   1.2408 0.0000 0.0000
C3 1.0746 -0.6204 0.0000   -0.6204 1.0746 0.0000
C4 -1.0746 -0.6204 0.0000   -0.6204 -1.0746 0.0000
C5 0.0000 0.0000 -0.9413   0.0000 0.0000 -0.9413
H6 0.0000 0.0000 2.0336   0.0000 0.0000 2.0336
H7 0.0000 0.0000 -2.0336   0.0000 0.0000 -2.0336
H8 0.9027 1.8580 0.0000   1.8580 0.9027 0.0000
H9 -0.9027 1.8580 0.0000   1.8580 -0.9027 0.0000
H10 1.1577 -1.7108 0.0000   -1.7108 1.1577 0.0000
H11 2.0604 -0.1472 0.0000   -0.1472 2.0604 0.0000
H12 -2.0604 -0.1472 0.0000   -0.1472 -2.0604 0.0000
H13 -1.1577 -1.7108 0.0000   -1.7108 -1.1577 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5575 1.5575 1.5575 1.8827 1.0923 2.9749 2.2700 2.2700 2.2700 2.2700 2.2700 2.2700
C2 1.5575 2.1491 2.1491 1.5575 2.3822 2.3822 1.0935 1.0935 3.1705 2.4843 2.4843 3.1705
C3 1.5575 2.1491 2.1491 1.5575 2.3822 2.3822 2.4843 3.1705 1.0935 1.0935 3.1705 2.4843
C4 1.5575 2.1491 2.1491 1.5575 2.3822 2.3822 3.1705 2.4843 2.4843 3.1705 1.0935 1.0935
C5 1.8827 1.5575 1.5575 1.5575 2.9749 1.0923 2.2700 2.2700 2.2700 2.2700 2.2700 2.2700
H6 1.0923 2.3822 2.3822 2.3822 2.9749 4.0672 2.8987 2.8987 2.8987 2.8987 2.8987 2.8987
H7 2.9749 2.3822 2.3822 2.3822 1.0923 4.0672 2.8987 2.8987 2.8987 2.8987 2.8987 2.8987
H8 2.2700 1.0935 2.4843 3.1705 2.2700 2.8987 2.8987 1.8054 3.5779 2.3154 3.5779 4.1208
H9 2.2700 1.0935 3.1705 2.4843 2.2700 2.8987 2.8987 1.8054 4.1208 3.5779 2.3154 3.5779
H10 2.2700 3.1705 1.0935 2.4843 2.2700 2.8987 2.8987 3.5779 4.1208 1.8054 3.5779 2.3154
H11 2.2700 2.4843 1.0935 3.1705 2.2700 2.8987 2.8987 2.3154 3.5779 1.8054 4.1208 3.5779
H12 2.2700 2.4843 3.1705 1.0935 2.2700 2.8987 2.8987 3.5779 2.3154 3.5779 4.1208 1.8054
H13 2.2700 3.1705 2.4843 1.0935 2.2700 2.8987 2.8987 4.1208 3.5779 2.3154 3.5779 1.8054
Maximum atom distance is 4.1208Å 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 74.371 C1 C3 C5 74.371
C1 C4 C5 74.371 C2 C1 C3 87.252
C2 C1 C4 87.252 C2 C5 C3 87.252
C2 C5 C4 87.252 C3 C1 C4 87.252
C3 C5 C4 87.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.721 C1 C2 H9 116.721
C1 C3 H10 116.721 C1 C3 H11 116.721
C1 C4 H12 116.721 C1 C4 H13 116.721
C2 C1 H6 127.186 C2 C5 H7 127.186
C3 C1 H6 127.186 C3 C5 H7 127.186
C4 C1 H6 127.186 C4 C5 H7 127.186
C5 C2 H8 116.721 C5 C2 H9 116.721
C5 C3 H10 116.721 C5 C3 H11 116.721
C5 C4 H12 116.721 C5 C4 H13 116.721
H8 C2 H9 111.280 H10 C3 H11 111.280
H12 C4 H13 111.280

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