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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-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9422   0.0000 0.0000 0.9422
C2 0.0000 1.2398 0.0000   0.0000 1.2398 0.0000
C3 1.0737 -0.6199 0.0000   1.0737 -0.6199 0.0000
C4 -1.0737 -0.6199 0.0000   -1.0737 -0.6199 0.0000
C5 0.0000 0.0000 -0.9422   0.0000 0.0000 -0.9422
H6 0.0000 0.0000 2.0318   0.0000 0.0000 2.0318
H7 0.0000 0.0000 -2.0318   0.0000 0.0000 -2.0318
H8 0.9059 1.8497 0.0000   0.9059 1.8497 0.0000
H9 -0.9059 1.8497 0.0000   -0.9059 1.8497 0.0000
H10 1.1489 -1.7094 0.0000   1.1489 -1.7094 0.0000
H11 2.0549 -0.1403 0.0000   2.0549 -0.1403 0.0000
H12 -2.0549 -0.1403 0.0000   -2.0549 -0.1403 0.0000
H13 -1.1489 -1.7094 0.0000   -1.1489 -1.7094 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5572 1.5572 1.5572 1.8844 1.0896 2.9740 2.2649 2.2649 2.2649 2.2649 2.2649 2.2649
C2 1.5572 2.1475 2.1475 1.5572 2.3802 2.3802 1.0921 1.0921 3.1652 2.4753 2.4753 3.1652
C3 1.5572 2.1475 2.1475 1.5572 2.3802 2.3802 2.4753 3.1652 1.0921 1.0921 3.1652 2.4753
C4 1.5572 2.1475 2.1475 1.5572 2.3802 2.3802 3.1652 2.4753 2.4753 3.1652 1.0921 1.0921
C5 1.8844 1.5572 1.5572 1.5572 2.9740 1.0896 2.2649 2.2649 2.2649 2.2649 2.2649 2.2649
H6 1.0896 2.3802 2.3802 2.3802 2.9740 4.0636 2.8931 2.8931 2.8931 2.8931 2.8931 2.8931
H7 2.9740 2.3802 2.3802 2.3802 1.0896 4.0636 2.8931 2.8931 2.8931 2.8931 2.8931 2.8931
H8 2.2649 1.0921 2.4753 3.1652 2.2649 2.8931 2.8931 1.8118 3.5674 2.2979 3.5674 4.1097
H9 2.2649 1.0921 3.1652 2.4753 2.2649 2.8931 2.8931 1.8118 4.1097 3.5674 2.2979 3.5674
H10 2.2649 3.1652 1.0921 2.4753 2.2649 2.8931 2.8931 3.5674 4.1097 1.8118 3.5674 2.2979
H11 2.2649 2.4753 1.0921 3.1652 2.2649 2.8931 2.8931 2.2979 3.5674 1.8118 4.1097 3.5674
H12 2.2649 2.4753 3.1652 1.0921 2.2649 2.8931 2.8931 3.5674 2.2979 3.5674 4.1097 1.8118
H13 2.2649 3.1652 2.4753 1.0921 2.2649 2.8931 2.8931 4.1097 3.5674 2.2979 3.5674 1.8118
Maximum atom distance is 4.1097Å 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 74.464 C1 C3 C5 74.464
C1 C4 C5 74.464 C2 C1 C3 87.184
C2 C1 C4 87.184 C2 C5 C3 87.184
C2 C5 C4 87.184 C3 C1 C4 87.184
C3 C5 C4 87.184
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.400 C1 C2 H9 116.400
C1 C3 H10 116.400 C1 C3 H11 116.400
C1 C4 H12 116.400 C1 C4 H13 116.400
C2 C1 H6 127.232 C2 C5 H7 127.232
C3 C1 H6 127.232 C3 C5 H7 127.232
C4 C1 H6 127.232 C4 C5 H7 127.232
C5 C2 H8 116.400 C5 C2 H9 116.400
C5 C3 H10 116.400 C5 C3 H11 116.400
C5 C4 H12 116.400 C5 C4 H13 116.400
H8 C2 H9 112.102 H10 C3 H11 112.102
H12 C4 H13 112.102

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