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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

B3LYP/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3360   -1.3360 0.0000 -0.0000
C2 0.0000 0.0000 0.1839   0.1839 0.0000 0.0000
O3 0.0000 0.0000 1.3144   1.3144 0.0000 0.0000
H4 0.0000 1.1662 -1.6461   -1.6461 -1.1662 -0.0000
H5 1.0100 -0.5831 -1.6461   -1.6461 0.5831 -1.0100
H6 -1.0100 -0.5831 -1.6461   -1.6461 0.5831 1.0100
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5199 2.6504 1.2068 1.2068 1.2068
C2 1.5199 1.1305 2.1701 2.1701 2.1701
O3 2.6504 1.1305 3.1820 3.1820 3.1820
H4 1.2068 2.1701 3.1820 2.0200 2.0200
H5 1.2068 2.1701 3.1820 2.0200 2.0200
H6 1.2068 2.1701 3.1820 2.0200 2.0200
Maximum atom distance is 3.1820Å 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 104.891 C2 B1 H5 104.891
C2 B1 H6 104.891 H4 B1 H5 113.637
H4 B1 H6 113.637 H5 B1 H6 113.637

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