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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

CID/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7389 0.0000 -0.3200   0.0000 0.7389 -0.3200
C2 -0.7389 0.0000 -0.3200   0.0000 -0.7389 -0.3200
C3 0.0000 1.1281 0.3137   1.1281 0.0000 0.3137
C4 0.0000 -1.1281 0.3137   -1.1281 0.0000 0.3137
H5 1.4318 0.0000 -1.1427   0.0000 1.4318 -1.1427
H6 -1.4318 0.0000 -1.1427   0.0000 -1.4318 -1.1427
H7 0.0000 2.0737 -0.2166   2.0737 0.0000 -0.2166
H8 0.0000 -2.0737 -0.2166   -2.0737 0.0000 -0.2166
H9 0.0000 1.2292 1.3971   1.2292 0.0000 1.3971
H10 0.0000 -1.2292 1.3971   -1.2292 0.0000 1.3971
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4777 1.4900 1.4900 1.0756 2.3213 2.2038 2.2038 2.2372 2.2372
C2 1.4777 1.4900 1.4900 2.3213 1.0756 2.2038 2.2038 2.2372 2.2372
C3 1.4900 1.4900 2.2563 2.3332 2.3332 1.0841 3.2455 1.0880 2.5943
C4 1.4900 1.4900 2.2563 2.3332 2.3332 3.2455 1.0841 2.5943 1.0880
H5 1.0756 2.3213 2.3332 2.3332 2.8635 2.6848 2.6848 3.1641 3.1641
H6 2.3213 1.0756 2.3332 2.3332 2.8635 2.6848 2.6848 3.1641 3.1641
H7 2.2038 2.2038 1.0841 3.2455 2.6848 2.6848 4.1474 1.8213 3.6760
H8 2.2038 2.2038 3.2455 1.0841 2.6848 2.6848 4.1474 3.6760 1.8213
H9 2.2372 2.2372 1.0880 2.5943 3.1641 3.1641 1.8213 3.6760 2.4583
H10 2.2372 2.2372 2.5943 1.0880 3.1641 3.1641 3.6760 1.8213 2.4583
Maximum atom distance is 4.1474Å 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 60.274 C1 C2 C4 60.274
C1 C3 C2 59.453 C1 C4 C2 59.453
C2 C1 C3 60.274 C2 C1 C4 60.274
C3 C1 C4 98.420 C3 C2 C4 98.420
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 130.106 C1 C3 H7 116.890
C1 C3 H9 119.591 C1 C4 H8 116.890
C1 C4 H10 119.591 C2 C1 H5 130.106
C2 C3 H7 116.890 C2 C3 H9 119.591
C2 C4 H8 116.890 C2 C4 H10 119.591
C3 C1 H5 130.147 C3 C2 H6 130.147
C4 C1 H5 130.147 C4 C2 H6 130.147
H7 C3 H9 113.958 H8 C4 H10 113.958

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