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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

B1B95/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7404 0.0000 -0.3205   0.0000 0.7404 -0.3205
C2 -0.7404 0.0000 -0.3205   0.0000 -0.7404 -0.3205
C3 0.0000 1.1258 0.3137   1.1258 0.0000 0.3137
C4 0.0000 -1.1258 0.3137   -1.1258 0.0000 0.3137
H5 1.4319 0.0000 -1.1484   0.0000 1.4319 -1.1484
H6 -1.4319 0.0000 -1.1484   0.0000 -1.4319 -1.1484
H7 0.0000 2.0769 -0.2125   2.0769 0.0000 -0.2125
H8 0.0000 -2.0769 -0.2125   -2.0769 0.0000 -0.2125
H9 0.0000 1.2182 1.4019   1.2182 0.0000 1.4019
H10 0.0000 -1.2182 1.4019   -1.2182 0.0000 1.4019
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4808 1.4892 1.4892 1.0787 2.3247 2.2076 2.2076 2.2358 2.2358
C2 1.4808 1.4892 1.4892 2.3247 1.0787 2.2076 2.2076 2.2358 2.2358
C3 1.4892 1.4892 2.2515 2.3357 2.3357 1.0870 3.2456 1.0921 2.5843
C4 1.4892 1.4892 2.2515 2.3357 2.3357 3.2456 1.0870 2.5843 1.0921
H5 1.0787 2.3247 2.3357 2.3357 2.8638 2.6907 2.6907 3.1684 3.1684
H6 2.3247 1.0787 2.3357 2.3357 2.8638 2.6907 2.6907 3.1684 3.1684
H7 2.2076 2.2076 1.0870 3.2456 2.6907 2.6907 4.1538 1.8285 3.6694
H8 2.2076 2.2076 3.2456 1.0870 2.6907 2.6907 4.1538 3.6694 1.8285
H9 2.2358 2.2358 1.0921 2.5843 3.1684 3.1684 1.8285 3.6694 2.4365
H10 2.2358 2.2358 2.5843 1.0921 3.1684 3.1684 3.6694 1.8285 2.4365
Maximum atom distance is 4.1538Å 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 60.187 C1 C2 C4 60.187
C1 C3 C2 59.625 C1 C4 C2 59.625
C2 C1 C3 60.187 C2 C1 C4 60.187
C3 C1 C4 98.215 C3 C2 C4 98.215
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 129.872 C1 C3 H7 117.085
C1 C3 H9 119.234 C1 C4 H8 117.085
C1 C4 H10 119.234 C2 C1 H5 129.872
C2 C3 H7 117.085 C2 C3 H9 119.234
C2 C4 H8 117.085 C2 C4 H10 119.234
C3 C1 H5 130.209 C3 C2 H6 130.209
C4 C1 H5 130.209 C4 C2 H6 130.209
H7 C3 H9 114.093 H8 C4 H10 114.093

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