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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/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7347 0.0000 -0.3248   0.0000 0.7347 -0.3248
C2 -0.7347 0.0000 -0.3248   0.0000 -0.7347 -0.3248
C3 0.0000 1.1271 0.3161   1.1271 0.0000 0.3161
C4 0.0000 -1.1271 0.3161   -1.1271 0.0000 0.3161
H5 1.4361 0.0000 -1.1324   0.0000 1.4361 -1.1324
H6 -1.4361 0.0000 -1.1324   0.0000 -1.4361 -1.1324
H7 0.0000 2.0692 -0.2095   2.0692 0.0000 -0.2095
H8 0.0000 -2.0692 -0.2095   -2.0692 0.0000 -0.2095
H9 0.0000 1.2218 1.3943   1.2218 0.0000 1.3943
H10 0.0000 -1.2218 1.3943   -1.2218 0.0000 1.3943
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4694 1.4903 1.4903 1.0696 2.3161 2.1988 2.1988 2.2333 2.2333
C2 1.4694 1.4903 1.4903 2.3161 1.0696 2.1988 2.1988 2.2333 2.2333
C3 1.4903 1.4903 2.2543 2.3304 2.3304 1.0788 3.2393 1.0823 2.5845
C4 1.4903 1.4903 2.2543 2.3304 2.3304 3.2393 1.0788 2.5845 1.0823
H5 1.0696 2.3161 2.3304 2.3304 2.8721 2.6825 2.6825 3.1526 3.1526
H6 2.3161 1.0696 2.3304 2.3304 2.8721 2.6825 2.6825 3.1526 3.1526
H7 2.1988 2.1988 1.0788 3.2393 2.6825 2.6825 4.1384 1.8139 3.6610
H8 2.1988 2.1988 3.2393 1.0788 2.6825 2.6825 4.1384 3.6610 1.8139
H9 2.2333 2.2333 1.0823 2.5845 3.1526 3.1526 1.8139 3.6610 2.4436
H10 2.2333 2.2333 2.5845 1.0823 3.1526 3.1526 3.6610 1.8139 2.4436
Maximum atom distance is 4.1384Å 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 60.463 C1 C2 C4 60.463
C1 C3 C2 59.074 C1 C4 C2 59.074
C2 C1 C3 60.463 C2 C1 C4 60.463
C3 C1 C4 98.280 C3 C2 C4 98.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 130.973 C1 C3 H7 116.805
C1 C3 H9 119.640 C1 C4 H8 116.805
C1 C4 H10 119.640 C2 C1 H5 130.973
C2 C3 H7 116.805 C2 C3 H9 119.640
C2 C4 H8 116.805 C2 C4 H10 119.640
C3 C1 H5 130.388 C3 C2 H6 130.388
C4 C1 H5 130.388 C4 C2 H6 130.388
H7 C3 H9 114.140 H8 C4 H10 114.140

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