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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

B2PLYP/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7394 0.0000 -0.3219   0.0000 0.7394 -0.3219
C2 -0.7394 0.0000 -0.3219   0.0000 -0.7394 -0.3219
C3 0.0000 1.1316 0.3144   1.1316 0.0000 0.3144
C4 0.0000 -1.1316 0.3144   -1.1316 0.0000 0.3144
H5 1.4405 0.0000 -1.1357   0.0000 1.4405 -1.1357
H6 -1.4405 0.0000 -1.1357   0.0000 -1.4405 -1.1357
H7 0.0000 2.0757 -0.2162   2.0757 0.0000 -0.2162
H8 0.0000 -2.0757 -0.2162   -2.0757 0.0000 -0.2162
H9 0.0000 1.2272 1.3971   1.2272 0.0000 1.3971
H10 0.0000 -1.2272 1.3971   -1.2272 0.0000 1.3971
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4788 1.4940 1.4940 1.0742 2.3269 2.2060 2.2060 2.2378 2.2378
C2 1.4788 1.4940 1.4940 2.3269 1.0742 2.2060 2.2060 2.2378 2.2378
C3 1.4940 1.4940 2.2633 2.3363 2.3363 1.0830 3.2509 1.0870 2.5955
C4 1.4940 1.4940 2.2633 2.3363 2.3363 3.2509 1.0830 2.5955 1.0870
H5 1.0742 2.3269 2.3363 2.3363 2.8811 2.6887 2.6887 3.1617 3.1617
H6 2.3269 1.0742 2.3363 2.3363 2.8811 2.6887 2.6887 3.1617 3.1617
H7 2.2060 2.2060 1.0830 3.2509 2.6887 2.6887 4.1514 1.8229 3.6759
H8 2.2060 2.2060 3.2509 1.0830 2.6887 2.6887 4.1514 3.6759 1.8229
H9 2.2378 2.2378 1.0870 2.5955 3.1617 3.1617 1.8229 3.6759 2.4544
H10 2.2378 2.2378 2.5955 1.0870 3.1617 3.1617 3.6759 1.8229 2.4544
Maximum atom distance is 4.1514Å 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 60.336 C1 C2 C4 60.336
C1 C3 C2 59.327 C1 C4 C2 59.327
C2 C1 C3 60.336 C2 C1 C4 60.336
C3 C1 C4 98.477 C3 C2 C4 98.477
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 130.746 C1 C3 H7 116.851
C1 C3 H9 119.394 C1 C4 H8 116.851
C1 C4 H10 119.394 C2 C1 H5 130.746
C2 C3 H7 116.851 C2 C3 H9 119.394
C2 C4 H8 116.851 C2 C4 H10 119.394
C3 C1 H5 130.216 C3 C2 H6 130.216
C4 C1 H5 130.216 C4 C2 H6 130.216
H7 C3 H9 114.291 H8 C4 H10 114.291

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