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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

MP4/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 0.9493   0.0000 0.0000 0.9493
C2 0.0000 1.2463 0.0000   -0.5485 1.1192 0.0000
C3 1.0794 -0.6232 0.0000   1.2435 -0.0846 0.0000
C4 -1.0794 -0.6232 0.0000   -0.6950 -1.0346 0.0000
C5 0.0000 0.0000 -0.9493   0.0000 0.0000 -0.9493
H6 0.0000 0.0000 2.0534   0.0000 0.0000 2.0534
H7 0.0000 0.0000 -2.0534   0.0000 0.0000 -2.0534
H8 0.9159 1.8666 0.0000   0.0010 2.0792 0.0000
H9 -0.9159 1.8666 0.0000   -1.6439 1.2731 0.0000
H10 1.1586 -1.7265 0.0000   1.8001 -1.0405 0.0000
H11 2.0745 -0.1401 0.0000   1.9244 0.7871 0.0000
H12 -2.0745 -0.1401 0.0000   -1.8011 -1.0387 0.0000
H13 -1.1586 -1.7265 0.0000   -0.2806 -2.0602 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5667 1.5667 1.5667 1.8986 1.1041 3.0027 2.2856 2.2856 2.2856 2.2856 2.2856 2.2856
C2 1.5667 2.1587 2.1587 1.5667 2.4020 2.4020 1.1061 1.1061 3.1906 2.4951 2.4951 3.1906
C3 1.5667 2.1587 2.1587 1.5667 2.4020 2.4020 2.4951 3.1906 1.1061 1.1061 3.1906 2.4951
C4 1.5667 2.1587 2.1587 1.5667 2.4020 2.4020 3.1906 2.4951 2.4951 3.1906 1.1061 1.1061
C5 1.8986 1.5667 1.5667 1.5667 3.0027 1.1041 2.2856 2.2856 2.2856 2.2856 2.2856 2.2856
H6 1.1041 2.4020 2.4020 2.4020 3.0027 4.1067 2.9222 2.9222 2.9222 2.9222 2.9222 2.9222
H7 3.0027 2.4020 2.4020 2.4020 1.1041 4.1067 2.9222 2.9222 2.9222 2.9222 2.9222 2.9222
H8 2.2856 1.1061 2.4951 3.1906 2.2856 2.9222 2.9222 1.8318 3.6012 2.3171 3.6012 4.1489
H9 2.2856 1.1061 3.1906 2.4951 2.2856 2.9222 2.9222 1.8318 4.1489 3.6012 2.3171 3.6012
H10 2.2856 3.1906 1.1061 2.4951 2.2856 2.9222 2.9222 3.6012 4.1489 1.8318 3.6012 2.3171
H11 2.2856 2.4951 1.1061 3.1906 2.2856 2.9222 2.9222 2.3171 3.6012 1.8318 4.1489 3.6012
H12 2.2856 2.4951 3.1906 1.1061 2.2856 2.9222 2.9222 3.6012 2.3171 3.6012 4.1489 1.8318
H13 2.2856 3.1906 2.4951 1.1061 2.2856 2.9222 2.9222 4.1489 3.6012 2.3171 3.6012 1.8318
Maximum atom distance is 4.1489Å 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 74.592 C1 C3 C5 74.592
C1 C4 C5 74.592 C2 C1 C3 87.092
C2 C1 C4 87.092 C2 C5 C3 87.092
C2 C5 C4 87.092 C3 C1 C4 87.092
C3 C5 C4 87.092
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.492 C1 C2 H9 116.492
C1 C3 H10 116.492 C1 C3 H11 116.492
C1 C4 H12 116.492 C1 C4 H13 116.492
C2 C1 H6 127.296 C2 C5 H7 127.296
C3 C1 H6 127.296 C3 C5 H7 127.296
C4 C1 H6 127.296 C4 C5 H7 127.296
C5 C2 H8 116.492 C5 C2 H9 116.492
C5 C3 H10 116.492 C5 C3 H11 116.492
C5 C4 H12 116.492 C5 C4 H13 116.492
H8 C2 H9 111.787 H10 C3 H11 111.787
H12 C4 H13 111.787

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