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Geometry for (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=FULLultrafine/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7457 0.0000 -0.3163   0.0000 0.7457 -0.3163
C2 -0.7457 0.0000 -0.3163   0.0000 -0.7457 -0.3163
C3 0.0000 1.1323 0.3126   1.1323 0.0000 0.3126
C4 0.0000 -1.1323 0.3126   -1.1323 0.0000 0.3126
H5 1.4183 0.0000 -1.1551   0.0000 1.4183 -1.1551
H6 -1.4183 0.0000 -1.1551   0.0000 -1.4183 -1.1551
H7 0.0000 2.0762 -0.2198   2.0762 0.0000 -0.2198
H8 0.0000 -2.0762 -0.2198   -2.0762 0.0000 -0.2198
H9 0.0000 1.2265 1.3965   1.2265 0.0000 1.3965
H10 0.0000 -1.2265 1.3965   -1.2265 0.0000 1.3965
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4914 1.4945 1.4945 1.0752 2.3209 2.2082 2.2082 2.2347 2.2347
C2 1.4914 1.4945 1.4945 2.3209 1.0752 2.2082 2.2082 2.2347 2.2347
C3 1.4945 1.4945 2.2646 2.3341 2.3341 1.0837 3.2524 1.0880 2.5959
C4 1.4945 1.4945 2.2646 2.3341 2.3341 3.2524 1.0837 2.5959 1.0880
H5 1.0752 2.3209 2.3341 2.3341 2.8367 2.6827 2.6827 3.1665 3.1665
H6 2.3209 1.0752 2.3341 2.3341 2.8367 2.6827 2.6827 3.1665 3.1665
H7 2.2082 2.2082 1.0837 3.2524 2.6827 2.6827 4.1524 1.8260 3.6770
H8 2.2082 2.2082 3.2524 1.0837 2.6827 2.6827 4.1524 3.6770 1.8260
H9 2.2347 2.2347 1.0880 2.5959 3.1665 3.1665 1.8260 3.6770 2.4530
H10 2.2347 2.2347 2.5959 1.0880 3.1665 3.1665 3.6770 1.8260 2.4530
Maximum atom distance is 4.1524Å 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 60.070 C1 C2 C4 60.070
C1 C3 C2 59.860 C1 C4 C2 59.860
C2 C1 C3 60.070 C2 C1 C4 60.070
C3 C1 C4 98.509 C3 C2 C4 98.509
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 128.727 C1 C3 H7 116.946
C1 C3 H9 119.001 C1 C4 H8 116.946
C1 C4 H10 119.001 C2 C1 H5 128.727
C2 C3 H7 116.946 C2 C3 H9 119.001
C2 C4 H8 116.946 C2 C4 H10 119.001
C3 C1 H5 129.823 C3 C2 H6 129.823
C4 C1 H5 129.823 C4 C2 H6 129.823
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.