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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

wB97X-D/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7403 0.0000 -0.3237   0.0000 0.7403 -0.3237
C2 -0.7403 0.0000 -0.3237   0.0000 -0.7403 -0.3237
C3 0.0000 1.1319 0.3161   1.1319 0.0000 0.3161
C4 0.0000 -1.1319 0.3161   -1.1319 0.0000 0.3161
H5 1.4398 0.0000 -1.1429   0.0000 1.4398 -1.1429
H6 -1.4398 0.0000 -1.1429   0.0000 -1.4398 -1.1429
H7 0.0000 2.0803 -0.2152   2.0803 0.0000 -0.2152
H8 0.0000 -2.0803 -0.2152   -2.0803 0.0000 -0.2152
H9 0.0000 1.2262 1.4038   1.2262 0.0000 1.4038
H10 0.0000 -1.2262 1.4038   -1.2262 0.0000 1.4038
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4807 1.4962 1.4962 1.0772 2.3290 2.2107 2.2107 2.2440 2.2440
C2 1.4807 1.4962 1.4962 2.3290 1.0772 2.2107 2.2107 2.2440 2.2440
C3 1.4962 1.4962 2.2638 2.3416 2.3416 1.0871 3.2558 1.0918 2.5968
C4 1.4962 1.4962 2.2638 2.3416 2.3416 3.2558 1.0871 2.5968 1.0918
H5 1.0772 2.3290 2.3416 2.3416 2.8796 2.6946 2.6946 3.1721 3.1721
H6 2.3290 1.0772 2.3416 2.3416 2.8796 2.6946 2.6946 3.1721 3.1721
H7 2.2107 2.2107 1.0871 3.2558 2.6946 2.6946 4.1605 1.8305 3.6815
H8 2.2107 2.2107 3.2558 1.0871 2.6946 2.6946 4.1605 3.6815 1.8305
H9 2.2440 2.2440 1.0918 2.5968 3.1721 3.1721 1.8305 3.6815 2.4524
H10 2.2440 2.2440 2.5968 1.0918 3.1721 3.1721 3.6815 1.8305 2.4524
Maximum atom distance is 4.1605Å 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 60.343 C1 C2 C4 60.343
C1 C3 C2 59.315 C1 C4 C2 59.315
C2 C1 C3 60.343 C2 C1 C4 60.343
C3 C1 C4 98.317 C3 C2 C4 98.317
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 130.491 C1 C3 H7 116.808
C1 C3 H9 119.428 C1 C4 H8 116.808
C1 C4 H10 119.428 C2 C1 H5 130.491
C2 C3 H7 116.808 C2 C3 H9 119.428
C2 C4 H8 116.808 C2 C4 H10 119.428
C3 C1 H5 130.277 C3 C2 H6 130.277
C4 C1 H5 130.277 C4 C2 H6 130.277
H7 C3 H9 114.306 H8 C4 H10 114.306

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