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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

B2PLYP=FULL/aug-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 0.9436   0.0000 0.0000 0.9436
C2 0.0000 1.2424 0.0000   1.0053 0.7301 0.0000
C3 1.0760 -0.6212 0.0000   -1.1349 0.5055 0.0000
C4 -1.0760 -0.6212 0.0000   0.1297 -1.2356 0.0000
C5 0.0000 0.0000 -0.9436   0.0000 0.0000 -0.9436
H6 0.0000 0.0000 2.0404   0.0000 0.0000 2.0404
H7 0.0000 0.0000 -2.0404   0.0000 0.0000 -2.0404
H8 0.9085 1.8596 0.0000   0.9708 1.8279 0.0000
H9 -0.9085 1.8596 0.0000   2.0385 0.3578 0.0000
H10 1.1563 -1.7166 0.0000   -2.0684 -0.0732 0.0000
H11 2.0647 -0.1431 0.0000   -1.3291 1.5865 0.0000
H12 -2.0647 -0.1431 0.0000   1.0976 -1.7547 0.0000
H13 -1.1563 -1.7166 0.0000   -0.7094 -1.9443 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5602 1.5602 1.5602 1.8873 1.0968 2.9841 2.2747 2.2747 2.2747 2.2747 2.2747 2.2747
C2 1.5602 2.1520 2.1520 1.5602 2.3889 2.3889 1.0983 1.0983 3.1769 2.4865 2.4865 3.1769
C3 1.5602 2.1520 2.1520 1.5602 2.3889 2.3889 2.4865 3.1769 1.0983 1.0983 3.1769 2.4865
C4 1.5602 2.1520 2.1520 1.5602 2.3889 2.3889 3.1769 2.4865 2.4865 3.1769 1.0983 1.0983
C5 1.8873 1.5602 1.5602 1.5602 2.9841 1.0968 2.2747 2.2747 2.2747 2.2747 2.2747 2.2747
H6 1.0968 2.3889 2.3889 2.3889 2.9841 4.0809 2.9064 2.9064 2.9064 2.9064 2.9064 2.9064
H7 2.9841 2.3889 2.3889 2.3889 1.0968 4.0809 2.9064 2.9064 2.9064 2.9064 2.9064 2.9064
H8 2.2747 1.0983 2.4865 3.1769 2.2747 2.9064 2.9064 1.8169 3.5848 2.3125 3.5848 4.1295
H9 2.2747 1.0983 3.1769 2.4865 2.2747 2.9064 2.9064 1.8169 4.1295 3.5848 2.3125 3.5848
H10 2.2747 3.1769 1.0983 2.4865 2.2747 2.9064 2.9064 3.5848 4.1295 1.8169 3.5848 2.3125
H11 2.2747 2.4865 1.0983 3.1769 2.2747 2.9064 2.9064 2.3125 3.5848 1.8169 4.1295 3.5848
H12 2.2747 2.4865 3.1769 1.0983 2.2747 2.9064 2.9064 3.5848 2.3125 3.5848 4.1295 1.8169
H13 2.2747 3.1769 2.4865 1.0983 2.2747 2.9064 2.9064 4.1295 3.5848 2.3125 3.5848 1.8169
Maximum atom distance is 4.1295Å 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 74.434 C1 C3 C5 74.434
C1 C4 C5 74.434 C2 C1 C3 87.206
C2 C1 C4 87.206 C2 C5 C3 87.206
C2 C5 C4 87.206 C3 C1 C4 87.206
C3 C5 C4 87.206
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.585 C1 C2 H9 116.585
C1 C3 H10 116.585 C1 C3 H11 116.585
C1 C4 H12 116.585 C1 C4 H13 116.585
C2 C1 H6 127.217 C2 C5 H7 127.217
C3 C1 H6 127.217 C3 C5 H7 127.217
C4 C1 H6 127.217 C4 C5 H7 127.217
C5 C2 H8 116.585 C5 C2 H9 116.585
C5 C3 H10 116.585 C5 C3 H11 116.585
C5 C4 H12 116.585 C5 C4 H13 116.585
H8 C2 H9 111.615 H10 C3 H11 111.615
H12 C4 H13 111.615

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