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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/CEP-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7462 0.0000 -0.3264   0.0000 0.7462 -0.3264
C2 -0.7462 0.0000 -0.3264   0.0000 -0.7462 -0.3264
C3 0.0000 1.1367 0.3190   1.1367 0.0000 0.3190
C4 0.0000 -1.1367 0.3190   -1.1367 0.0000 0.3190
H5 1.4482 0.0000 -1.1434   0.0000 1.4482 -1.1434
H6 -1.4482 0.0000 -1.1434   0.0000 -1.4482 -1.1434
H7 0.0000 2.0810 -0.2149   2.0810 0.0000 -0.2149
H8 0.0000 -2.0810 -0.2149   -2.0810 0.0000 -0.2149
H9 0.0000 1.2351 1.4026   1.2351 0.0000 1.4026
H10 0.0000 -1.2351 1.4026   -1.2351 0.0000 1.4026
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4925 1.5052 1.5052 1.0772 2.3416 2.2136 2.2136 2.2521 2.2521
C2 1.4925 1.5052 1.5052 2.3416 1.0772 2.2136 2.2136 2.2521 2.2521
C3 1.5052 1.5052 2.2734 2.3512 2.3512 1.0848 3.2617 1.0880 2.6076
C4 1.5052 1.5052 2.2734 2.3512 2.3512 3.2617 1.0848 2.6076 1.0880
H5 1.0772 2.3416 2.3512 2.3512 2.8964 2.7000 2.7000 3.1788 3.1788
H6 2.3416 1.0772 2.3512 2.3512 2.8964 2.7000 2.7000 3.1788 3.1788
H7 2.2136 2.2136 1.0848 3.2617 2.7000 2.7000 4.1620 1.8253 3.6896
H8 2.2136 2.2136 3.2617 1.0848 2.7000 2.7000 4.1620 3.6896 1.8253
H9 2.2521 2.2521 1.0880 2.6076 3.1788 3.1788 1.8253 3.6896 2.4702
H10 2.2521 2.2521 2.6076 1.0880 3.1788 3.1788 3.6896 1.8253 2.4702
Maximum atom distance is 4.1620Å 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 60.278 C1 C2 C4 60.278
C1 C3 C2 59.444 C1 C4 C2 59.444
C2 C1 C3 60.278 C2 C1 C4 60.278
C3 C1 C4 98.085 C3 C2 C4 98.085
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 130.668 C1 C3 H7 116.510
C1 C3 H9 119.693 C1 C4 H8 116.510
C1 C4 H10 119.693 C2 C1 H5 130.668
C2 C3 H7 116.510 C2 C3 H9 119.693
C2 C4 H8 116.510 C2 C4 H10 119.693
C3 C1 H5 130.417 C3 C2 H6 130.417
C4 C1 H5 130.417 C4 C2 H6 130.417
H7 C3 H9 114.294 H8 C4 H10 114.294

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