return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7326 0.0000 -0.3235   0.0000 0.7326 -0.3235
C2 -0.7326 0.0000 -0.3235   0.0000 -0.7326 -0.3235
C3 0.0000 1.1250 0.3147   1.1250 0.0000 0.3147
C4 0.0000 -1.1250 0.3147   -1.1250 0.0000 0.3147
H5 1.4331 0.0000 -1.1282   0.0000 1.4331 -1.1282
H6 -1.4331 0.0000 -1.1282   0.0000 -1.4331 -1.1282
H7 0.0000 2.0649 -0.2094   2.0649 0.0000 -0.2094
H8 0.0000 -2.0649 -0.2094   -2.0649 0.0000 -0.2094
H9 0.0000 1.2210 1.3903   1.2210 0.0000 1.3903
H10 0.0000 -1.2210 1.3903   -1.2210 0.0000 1.3903
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4653 1.4865 1.4865 1.0669 2.3104 2.1940 2.1940 2.2281 2.2281
C2 1.4653 1.4865 1.4865 2.3104 1.0669 2.1940 2.1940 2.2281 2.2281
C3 1.4865 1.4865 2.2499 2.3241 2.3241 1.0762 3.2326 1.0798 2.5808
C4 1.4865 1.4865 2.2499 2.3241 2.3241 3.2326 1.0762 2.5808 1.0798
H5 1.0669 2.3104 2.3241 2.3241 2.8663 2.6762 2.6762 3.1444 3.1444
H6 2.3104 1.0669 2.3241 2.3241 2.8663 2.6762 2.6762 3.1444 3.1444
H7 2.1940 2.1940 1.0762 3.2326 2.6762 2.6762 4.1298 1.8086 3.6546
H8 2.1940 2.1940 3.2326 1.0762 2.6762 2.6762 4.1298 3.6546 1.8086
H9 2.2281 2.2281 1.0798 2.5808 3.1444 3.1444 1.8086 3.6546 2.4420
H10 2.2281 2.2281 2.5808 1.0798 3.1444 3.1444 3.6546 1.8086 2.4420
Maximum atom distance is 4.1298Å 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 60.471 C1 C2 C4 60.471
C1 C3 C2 59.058 C1 C4 C2 59.058
C2 C1 C3 60.471 C2 C1 C4 60.471
C3 C1 C4 98.364 C3 C2 C4 98.364
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 131.040 C1 C3 H7 116.863
C1 C3 H9 119.667 C1 C4 H8 116.863
C1 C4 H10 119.667 C2 C1 H5 131.040
C2 C3 H7 116.863 C2 C3 H9 119.667
C2 C4 H8 116.863 C2 C4 H10 119.667
C3 C1 H5 130.350 C3 C2 H6 130.350
C4 C1 H5 130.350 C4 C2 H6 130.350
H7 C3 H9 114.043 H8 C4 H10 114.043

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