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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

1910171554
InChI=1S/CH3BO/c2-1-3/h2H3 INChIKey=ZJUVLBOEAXFSHP-UHFFFAOYSA-N

CCD/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3636   -1.3636 0.0000 0.0000
C2 0.0000 0.0000 0.1980   0.1980 0.0000 0.0000
O3 0.0000 0.0000 1.3217   1.3217 0.0000 0.0000
H4 0.0000 1.1691 -1.6479   -1.6479 1.1691 0.0000
H5 1.0124 -0.5845 -1.6479   -1.6479 -0.5845 1.0124
H6 -1.0124 -0.5845 -1.6479   -1.6479 -0.5845 -1.0124
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5616 2.6854 1.2031 1.2031 1.2031
C2 1.5616 1.1237 2.1850 2.1850 2.1850
O3 2.6854 1.1237 3.1915 3.1915 3.1915
H4 1.2031 2.1850 3.1915 2.0249 2.0249
H5 1.2031 2.1850 3.1915 2.0249 2.0249
H6 1.2031 2.1850 3.1915 2.0249 2.0249
Maximum atom distance is 3.1915Å between atoms O3 and H5.
picture of Borane carbonyl
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 C2 O3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 B1 H4 103.666 C2 B1 H5 103.666
C2 B1 H6 103.666 H4 B1 H5 114.599
H4 B1 H6 114.599 H5 B1 H6 114.599

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