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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

mPW1PW91/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7396 0.0000 -0.3200   0.0000 0.7396 -0.3200
C2 -0.7396 0.0000 -0.3200   0.0000 -0.7396 -0.3200
C3 0.0000 1.1282 0.3140   1.1282 0.0000 0.3140
C4 0.0000 -1.1282 0.3140   -1.1282 0.0000 0.3140
H5 1.4273 0.0000 -1.1485   0.0000 1.4273 -1.1485
H6 -1.4273 0.0000 -1.1485   0.0000 -1.4273 -1.1485
H7 0.0000 2.0754 -0.2153   2.0754 0.0000 -0.2153
H8 0.0000 -2.0754 -0.2153   -2.0754 0.0000 -0.2153
H9 0.0000 1.2181 1.3999   1.2181 0.0000 1.3999
H10 0.0000 -1.2181 1.3999   -1.2181 0.0000 1.3999
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.4792 1.4905 1.4905 1.0767 2.3199 2.2057 2.2057 2.2335 2.2335
C2 1.4792 1.4905 1.4905 2.3199 1.0767 2.2057 2.2057 2.2335 2.2335
C3 1.4905 1.4905 2.2564 2.3343 2.3343 1.0850 3.2470 1.0896 2.5854
C4 1.4905 1.4905 2.2564 2.3343 2.3343 3.2470 1.0850 2.5854 1.0896
H5 1.0767 2.3199 2.3343 2.3343 2.8546 2.6861 2.6861 3.1647 3.1647
H6 2.3199 1.0767 2.3343 2.3343 2.8546 2.6861 2.6861 3.1647 3.1647
H7 2.2057 2.2057 1.0850 3.2470 2.6861 2.6861 4.1507 1.8286 3.6682
H8 2.2057 2.2057 3.2470 1.0850 2.6861 2.6861 4.1507 3.6682 1.8286
H9 2.2335 2.2335 1.0896 2.5854 3.1647 3.1647 1.8286 3.6682 2.4362
H10 2.2335 2.2335 2.5854 1.0896 3.1647 3.1647 3.6682 1.8286 2.4362
Maximum atom distance is 4.1507Å 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 60.251 C1 C2 C4 60.251
C1 C3 C2 59.498 C1 C4 C2 59.498
C2 C1 C3 60.251 C2 C1 C4 60.251
C3 C1 C4 98.384 C3 C2 C4 98.384
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 129.693 C1 C3 H7 116.954
C1 C3 H9 119.098 C1 C4 H8 116.954
C1 C4 H10 119.098 C2 C1 H5 129.693
C2 C3 H7 116.954 C2 C3 H9 119.098
C2 C4 H8 116.954 C2 C4 H10 119.098
C3 C1 H5 130.104 C3 C2 H6 130.104
C4 C1 H5 130.104 C4 C2 H6 130.104
H7 C3 H9 114.463 H8 C4 H10 114.463

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