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Geometry for C4H6 (Bicyclo[1.1.0]butane) 1A1 C2V

1910171554
InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2 INChIKey=LASLVGACQUUOEB-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7497 0.0000 -0.3190   0.0000 0.7497 -0.3190
C2 -0.7497 0.0000 -0.3190   0.0000 -0.7497 -0.3190
C3 0.0000 1.1384 0.3146   1.1384 0.0000 0.3146
C4 0.0000 -1.1384 0.3146   -1.1384 0.0000 0.3146
H5 1.4347 0.0000 -1.1621   0.0000 1.4347 -1.1621
H6 -1.4347 0.0000 -1.1621   0.0000 -1.4347 -1.1621
H7 0.0000 2.0925 -0.2221   2.0925 0.0000 -0.2221
H8 0.0000 -2.0925 -0.2221   -2.0925 0.0000 -0.2221
H9 0.0000 1.2340 1.4104   1.2340 0.0000 1.4104
H10 0.0000 -1.2340 1.4104   -1.2340 0.0000 1.4104
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4994 1.5031 1.5031 1.0863 2.3415 2.2249 2.2249 2.2529 2.2529
C2 1.4994 1.5031 1.5031 2.3415 1.0863 2.2249 2.2249 2.2529 2.2529
C3 1.5031 1.5031 2.2768 2.3526 2.3526 1.0947 3.2752 1.1000 2.6132
C4 1.5031 1.5031 2.2768 2.3526 2.3526 3.2752 1.0947 2.6132 1.1000
H5 1.0863 2.3415 2.3526 2.3526 2.8694 2.7056 2.7056 3.1935 3.1935
H6 2.3415 1.0863 2.3526 2.3526 2.8694 2.7056 2.7056 3.1935 3.1935
H7 2.2249 2.2249 1.0947 3.2752 2.7056 2.7056 4.1851 1.8445 3.7055
H8 2.2249 2.2249 3.2752 1.0947 2.7056 2.7056 4.1851 3.7055 1.8445
H9 2.2529 2.2529 1.1000 2.6132 3.1935 3.1935 1.8445 3.7055 2.4679
H10 2.2529 2.2529 2.6132 1.1000 3.1935 3.1935 3.7055 1.8445 2.4679
Maximum atom distance is 4.1851Å between atoms H7 and H8.
picture of Bicyclo[1.1.0]butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.081 C1 C2 C4 60.081
C1 C3 C2 59.837 C1 C4 C2 59.837
C2 C1 C3 60.081 C2 C1 C4 60.081
C3 C1 C4 98.461 C3 C2 C4 98.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 129.092 C1 C3 H7 116.965
C1 C3 H9 119.059 C1 C4 H8 116.965
C1 C4 H10 119.059 C2 C1 H5 129.092
C2 C3 H7 116.965 C2 C3 H9 119.059
C2 C4 H8 116.965 C2 C4 H10 119.059
C3 C1 H5 129.915 C3 C2 H6 129.915
C4 C1 H5 129.915 C4 C2 H6 129.915
H7 C3 H9 114.372 H8 C4 H10 114.372

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