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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

mPW1PW91/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3306   0.0000 1.3306 -0.0000
C2 0.0000 0.0000 0.1821   0.0000 -0.1821 0.0000
O3 0.0000 0.0000 1.3077   0.0000 -1.3077 0.0000
H4 0.0000 1.1668 -1.6338   1.1668 1.6338 -0.0000
H5 1.0105 -0.5834 -1.6338   -0.5834 1.6338 -1.0105
H6 -1.0105 -0.5834 -1.6338   -0.5834 1.6338 1.0105
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5128 2.6384 1.2056 1.2056 1.2056
C2 1.5128 1.1256 2.1585 2.1585 2.1585
O3 2.6384 1.1256 3.1645 3.1645 3.1645
H4 1.2056 2.1585 3.1645 2.0210 2.0210
H5 1.2056 2.1585 3.1645 2.0210 2.0210
H6 1.2056 2.1585 3.1645 2.0210 2.0210
Maximum atom distance is 3.1645Å 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 104.564 C2 B1 H5 104.564
C2 B1 H6 104.564 H4 B1 H5 113.900
H4 B1 H6 113.900 H5 B1 H6 113.900

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