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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

B3LYPultrafine/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7485 0.0000 -0.3132   0.0000 0.7485 -0.3132
C2 -0.7485 0.0000 -0.3132   0.0000 -0.7485 -0.3132
C3 0.0000 1.1379 0.3113   1.1379 0.0000 0.3113
C4 0.0000 -1.1379 0.3113   -1.1379 0.0000 0.3113
H5 1.4189 0.0000 -1.1591   0.0000 1.4189 -1.1591
H6 -1.4189 0.0000 -1.1591   0.0000 -1.4189 -1.1591
H7 0.0000 2.0828 -0.2269   2.0828 0.0000 -0.2269
H8 0.0000 -2.0828 -0.2269   -2.0828 0.0000 -0.2269
H9 0.0000 1.2471 1.3979   1.2471 0.0000 1.3979
H10 0.0000 -1.2471 1.3979   -1.2471 0.0000 1.3979
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4970 1.4984 1.4984 1.0793 2.3266 2.2149 2.2149 2.2458 2.2458
C2 1.4970 1.4984 1.4984 2.3266 1.0793 2.2149 2.2149 2.2458 2.2458
C3 1.4984 1.4984 2.2759 2.3388 2.3388 1.0874 3.2654 1.0921 2.6209
C4 1.4984 1.4984 2.2759 2.3388 2.3388 3.2654 1.0874 2.6209 1.0921
H5 1.0793 2.3266 2.3388 2.3388 2.8379 2.6871 2.6871 3.1792 3.1792
H6 2.3266 1.0793 2.3388 2.3388 2.8379 2.6871 2.6871 3.1792 3.1792
H7 2.2149 2.2149 1.0874 3.2654 2.6871 2.6871 4.1657 1.8272 3.7052
H8 2.2149 2.2149 3.2654 1.0874 2.6871 2.6871 4.1657 3.7052 1.8272
H9 2.2458 2.2458 1.0921 2.6209 3.1792 3.1792 1.8272 3.7052 2.4942
H10 2.2458 2.2458 2.6209 1.0921 3.1792 3.1792 3.7052 1.8272 2.4942
Maximum atom distance is 4.1657Å 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 60.030 C1 C2 C4 60.030
C1 C3 C2 59.940 C1 C4 C2 59.940
C2 C1 C3 60.030 C2 C1 C4 60.030
C3 C1 C4 98.829 C3 C2 C4 98.829
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 128.400 C1 C3 H7 116.977
C1 C3 H9 119.381 C1 C4 H8 116.977
C1 C4 H10 119.381 C2 C1 H5 128.400
C2 C3 H7 116.977 C2 C3 H9 119.381
C2 C4 H8 116.977 C2 C4 H10 119.381
C3 C1 H5 129.563 C3 C2 H6 129.563
C4 C1 H5 129.563 C4 C2 H6 129.563
H7 C3 H9 113.926 H8 C4 H10 113.926

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