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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

BLYP/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3465   -1.3465 0.0000 0.0000
C2 0.0000 0.0000 0.1780   0.1780 0.0000 0.0000
O3 0.0000 0.0000 1.3340   1.3340 0.0000 0.0000
H4 0.0000 1.1733 -1.6693   -1.6693 1.0257 0.5698
H5 1.0161 -0.5867 -1.6693   -1.6693 -1.0063 0.6034
H6 -1.0161 -0.5867 -1.6693   -1.6693 -0.0194 -1.1732
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5245 2.6806 1.2169 1.2169 1.2169
C2 1.5245 1.1561 2.1884 2.1884 2.1884
O3 2.6806 1.1561 3.2244 3.2244 3.2244
H4 1.2169 2.1884 3.2244 2.0323 2.0323
H5 1.2169 2.1884 3.2244 2.0323 2.0323
H6 1.2169 2.1884 3.2244 2.0323 2.0323
Maximum atom distance is 3.2244Å 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 105.379 C2 B1 H5 105.379
C2 B1 H6 105.379 H4 B1 H5 113.235
H4 B1 H6 113.235 H5 B1 H6 113.235

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