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

PBEPBEultrafine/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7471 0.0000 -0.3190   0.0000 0.7471 -0.3190
C2 -0.7471 0.0000 -0.3190   0.0000 -0.7471 -0.3190
C3 0.0000 1.1364 0.3143   1.1364 0.0000 0.3143
C4 0.0000 -1.1364 0.3143   -1.1364 0.0000 0.3143
H5 1.4319 0.0000 -1.1594   0.0000 1.4319 -1.1594
H6 -1.4319 0.0000 -1.1594   0.0000 -1.4319 -1.1594
H7 0.0000 2.0891 -0.2206   2.0891 0.0000 -0.2206
H8 0.0000 -2.0891 -0.2206   -2.0891 0.0000 -0.2206
H9 0.0000 1.2293 1.4082   1.2293 0.0000 1.4082
H10 0.0000 -1.2293 1.4082   -1.2293 0.0000 1.4082
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4941 1.5002 1.5002 1.0841 2.3354 2.2209 2.2209 2.2478 2.2478
C2 1.4941 1.5002 1.5002 2.3354 1.0841 2.2209 2.2209 2.2478 2.2478
C3 1.5002 1.5002 2.2728 2.3481 2.3481 1.0926 3.2696 1.0978 2.6064
C4 1.5002 1.5002 2.2728 2.3481 2.3481 3.2696 1.0926 2.6064 1.0978
H5 1.0841 2.3354 2.3481 2.3481 2.8638 2.7012 2.7012 3.1865 3.1865
H6 2.3354 1.0841 2.3481 2.3481 2.8638 2.7012 2.7012 3.1865 3.1865
H7 2.2209 2.2209 1.0926 3.2696 2.7012 2.7012 4.1783 1.8418 3.6966
H8 2.2209 2.2209 3.2696 1.0926 2.7012 2.7012 4.1783 3.6966 1.8418
H9 2.2478 2.2478 1.0978 2.6064 3.1865 3.1865 1.8418 3.6966 2.4586
H10 2.2478 2.2478 2.6064 1.0978 3.1865 3.1865 3.6966 1.8418 2.4586
Maximum atom distance is 4.1783Å 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 60.135 C1 C2 C4 60.135
C1 C3 C2 59.731 C1 C4 C2 59.731
C2 C1 C3 60.135 C2 C1 C4 60.135
C3 C1 C4 98.490 C3 C2 C4 98.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 129.177 C1 C3 H7 116.992
C1 C3 H9 118.995 C1 C4 H8 116.992
C1 C4 H10 118.995 C2 C1 H5 129.177
C2 C3 H7 116.992 C2 C3 H9 118.995
C2 C4 H8 116.992 C2 C4 H10 118.995
C3 C1 H5 129.928 C3 C2 H6 129.928
C4 C1 H5 129.928 C4 C2 H6 129.928
H7 C3 H9 114.457 H8 C4 H10 114.457

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