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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

B2PLYP/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7479 0.0000 -0.3141   0.0000 0.7479 -0.3141
C2 -0.7479 0.0000 -0.3141   0.0000 -0.7479 -0.3141
C3 0.0000 1.1352 0.3114   1.1352 0.0000 0.3114
C4 0.0000 -1.1352 0.3114   -1.1352 0.0000 0.3114
H5 1.4240 0.0000 -1.1555   0.0000 1.4240 -1.1555
H6 -1.4240 0.0000 -1.1555   0.0000 -1.4240 -1.1555
H7 0.0000 2.0809 -0.2261   2.0809 0.0000 -0.2261
H8 0.0000 -2.0809 -0.2261   -2.0809 0.0000 -0.2261
H9 0.0000 1.2430 1.3983   1.2430 0.0000 1.3983
H10 0.0000 -1.2430 1.3983   -1.2430 0.0000 1.3983
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4957 1.4964 1.4964 1.0793 2.3291 2.2130 2.2130 2.2443 2.2443
C2 1.4957 1.4964 1.4964 2.3291 1.0793 2.2130 2.2130 2.2443 2.2443
C3 1.4964 1.4964 2.2704 2.3384 2.3384 1.0878 3.2607 1.0922 2.6148
C4 1.4964 1.4964 2.2704 2.3384 2.3384 3.2607 1.0878 2.6148 1.0922
H5 1.0793 2.3291 2.3384 2.3384 2.8480 2.6873 2.6873 3.1772 3.1772
H6 2.3291 1.0793 2.3384 2.3384 2.8480 2.6873 2.6873 3.1772 3.1772
H7 2.2130 2.2130 1.0878 3.2607 2.6873 2.6873 4.1618 1.8277 3.6996
H8 2.2130 2.2130 3.2607 1.0878 2.6873 2.6873 4.1618 3.6996 1.8277
H9 2.2443 2.2443 1.0922 2.6148 3.1772 3.1772 1.8277 3.6996 2.4860
H10 2.2443 2.2443 2.6148 1.0922 3.1772 3.1772 3.6996 1.8277 2.4860
Maximum atom distance is 4.1618Å 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 60.014 C1 C2 C4 60.014
C1 C3 C2 59.972 C1 C4 C2 59.972
C2 C1 C3 60.014 C2 C1 C4 60.014
C3 C1 C4 98.684 C3 C2 C4 98.684
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 128.786 C1 C3 H7 116.938
C1 C3 H9 119.396 C1 C4 H8 116.938
C1 C4 H10 119.396 C2 C1 H5 128.786
C2 C3 H7 116.938 C2 C3 H9 119.396
C2 C4 H8 116.938 C2 C4 H10 119.396
C3 C1 H5 129.710 C3 C2 H6 129.710
C4 C1 H5 129.710 C4 C2 H6 129.710
H7 C3 H9 113.944 H8 C4 H10 113.944

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