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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

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7320 0.0000 -0.3272   0.0000 0.7320 -0.3272
C2 -0.7320 0.0000 -0.3272   0.0000 -0.7320 -0.3272
C3 0.0000 1.1251 0.3166   1.1251 0.0000 0.3166
C4 0.0000 -1.1251 0.3166   -1.1251 0.0000 0.3166
H5 1.4443 0.0000 -1.1240   0.0000 1.4443 -1.1240
H6 -1.4443 0.0000 -1.1240   0.0000 -1.4443 -1.1240
H7 0.0000 2.0681 -0.2068   2.0681 0.0000 -0.2068
H8 0.0000 -2.0681 -0.2068   -2.0681 0.0000 -0.2068
H9 0.0000 1.2196 1.3947   1.2196 0.0000 1.3947
H10 0.0000 -1.2196 1.3947   -1.2196 0.0000 1.3947
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4639 1.4887 1.4887 1.0688 2.3175 2.1971 2.1971 2.2334 2.2334
C2 1.4639 1.4887 1.4887 2.3175 1.0688 2.1971 2.1971 2.2334 2.2334
C3 1.4887 1.4887 2.2503 2.3296 2.3296 1.0784 3.2358 1.0822 2.5808
C4 1.4887 1.4887 2.2503 2.3296 2.3296 3.2358 1.0784 2.5808 1.0822
H5 1.0688 2.3175 2.3296 2.3296 2.8886 2.6840 2.6840 3.1492 3.1492
H6 2.3175 1.0688 2.3296 2.3296 2.8886 2.6840 2.6840 3.1492 3.1492
H7 2.1971 2.1971 1.0784 3.2358 2.6840 2.6840 4.1361 1.8123 3.6570
H8 2.1971 2.1971 3.2358 1.0784 2.6840 2.6840 4.1361 3.6570 1.8123
H9 2.2334 2.2334 1.0822 2.5808 3.1492 3.1492 1.8123 3.6570 2.4393
H10 2.2334 2.2334 2.5808 1.0822 3.1492 3.1492 3.6570 1.8123 2.4393
Maximum atom distance is 4.1361Å 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 60.549 C1 C2 C4 60.549
C1 C3 C2 58.903 C1 C4 C2 58.903
C2 C1 C3 60.549 C2 C1 C4 60.549
C3 C1 C4 98.190 C3 C2 C4 98.190
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 131.796 C1 C3 H7 116.804
C1 C3 H9 119.789 C1 C4 H8 116.804
C1 C4 H10 119.789 C2 C1 H5 131.796
C2 C3 H7 116.804 C2 C3 H9 119.789
C2 C4 H8 116.804 C2 C4 H10 119.789
C3 C1 H5 130.549 C3 C2 H6 130.549
C4 C1 H5 130.549 C4 C2 H6 130.549
H7 C3 H9 114.023 H8 C4 H10 114.023

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