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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

BLYP/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3423   -1.3423 0.0000 0.0000
C2 0.0000 0.0000 0.1709   0.1709 0.0000 0.0000
O3 0.0000 0.0000 1.3457   1.3457 0.0000 0.0000
H4 0.0000 1.1670 -1.6930   -1.6930 1.1392 -0.2531
H5 1.0106 -0.5835 -1.6930   -1.6930 -0.3504 1.1131
H6 -1.0106 -0.5835 -1.6930   -1.6930 -0.7888 -0.8600
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5132 2.6880 1.2185 1.2185 1.2185
C2 1.5132 1.1748 2.1990 2.1990 2.1990
O3 2.6880 1.1748 3.2551 3.2551 3.2551
H4 1.2185 2.1990 3.2551 2.0212 2.0212
H5 1.2185 2.1990 3.2551 2.0212 2.0212
H6 1.2185 2.1990 3.2551 2.0212 2.0212
Maximum atom distance is 3.2551Å 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 106.724 C2 B1 H5 106.724
C2 B1 H6 106.724 H4 B1 H5 112.073
H4 B1 H6 112.073 H5 B1 H6 112.073

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