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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

mPW1PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7446 0.0000 -0.3195   0.0000 0.7446 -0.3195
C2 -0.7446 0.0000 -0.3195   0.0000 -0.7446 -0.3195
C3 0.0000 1.1318 0.3144   1.1318 0.0000 0.3144
C4 0.0000 -1.1318 0.3144   -1.1318 0.0000 0.3144
H5 1.4366 0.0000 -1.1562   0.0000 1.4366 -1.1562
H6 -1.4366 0.0000 -1.1562   0.0000 -1.4366 -1.1562
H7 0.0000 2.0850 -0.2218   2.0850 0.0000 -0.2218
H8 0.0000 -2.0850 -0.2218   -2.0850 0.0000 -0.2218
H9 0.0000 1.2270 1.4089   1.2270 0.0000 1.4089
H10 0.0000 -1.2270 1.4089   -1.2270 0.0000 1.4089
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4891 1.4957 1.4957 1.0857 2.3361 2.2161 2.2161 2.2466 2.2466
C2 1.4891 1.4957 1.4957 2.3361 1.0857 2.2161 2.2161 2.2466 2.2466
C3 1.4957 1.4957 2.2636 2.3468 2.3468 1.0937 3.2612 1.0986 2.6003
C4 1.4957 1.4957 2.2636 2.3468 2.3468 3.2612 1.0937 2.6003 1.0986
H5 1.0857 2.3361 2.3468 2.3468 2.8732 2.6989 2.6989 3.1857 3.1857
H6 2.3361 1.0857 2.3468 2.3468 2.8732 2.6989 2.6989 3.1857 3.1857
H7 2.2161 2.2161 1.0937 3.2612 2.6989 2.6989 4.1701 1.8426 3.6917
H8 2.2161 2.2161 3.2612 1.0937 2.6989 2.6989 4.1701 3.6917 1.8426
H9 2.2466 2.2466 1.0986 2.6003 3.1857 3.1857 1.8426 3.6917 2.4540
H10 2.2466 2.2466 2.6003 1.0986 3.1857 3.1857 3.6917 1.8426 2.4540
Maximum atom distance is 4.1701Å 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 60.146 C1 C2 C4 60.146
C1 C3 C2 59.708 C1 C4 C2 59.708
C2 C1 C3 60.146 C2 C1 C4 60.146
C3 C1 C4 98.345 C3 C2 C4 98.345
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 129.596 C1 C3 H7 116.853
C1 C3 H9 119.196 C1 C4 H8 116.853
C1 C4 H10 119.196 C2 C1 H5 129.596
C2 C3 H7 116.853 C2 C3 H9 119.196
C2 C4 H8 116.853 C2 C4 H10 119.196
C3 C1 H5 130.081 C3 C2 H6 130.081
C4 C1 H5 130.081 C4 C2 H6 130.081
H7 C3 H9 114.388 H8 C4 H10 114.388

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