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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

PBEPBEultrafine/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 -1.3380   0.0000 1.3380 -0.0000
C2 0.0000 0.0000 0.1745   0.0000 -0.1745 0.0000
O3 0.0000 0.0000 1.3288   0.0000 -1.3288 0.0000
H4 0.0000 1.1756 -1.6624   1.1756 1.6624 -0.0000
H5 1.0181 -0.5878 -1.6624   -0.5878 1.6624 -1.0181
H6 -1.0181 -0.5878 -1.6624   -0.5878 1.6624 1.0181
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5125 2.6668 1.2195 1.2195 1.2195
C2 1.5125 1.1543 2.1809 2.1809 2.1809
O3 2.6668 1.1543 3.2139 3.2139 3.2139
H4 1.2195 2.1809 3.2139 2.0362 2.0362
H5 1.2195 2.1809 3.2139 2.0362 2.0362
H6 1.2195 2.1809 3.2139 2.0362 2.0362
Maximum atom distance is 3.2139Å between atoms O3 and H4.
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 105.427 C2 B1 H5 105.427
C2 B1 H6 105.427 H4 B1 H5 113.195
H4 B1 H6 113.195 H5 B1 H6 113.195

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