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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

CCD/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 -1.3817   -1.3817 0.0000 0.0000
C2 0.0000 0.0000 0.1962   0.1962 0.0000 0.0000
O3 0.0000 0.0000 1.3504   1.3504 0.0000 0.0000
H4 0.0000 1.1789 -1.6905   -1.6905 0.6706 0.9696
H5 1.0210 -0.5895 -1.6905   -1.6905 0.5044 -1.0656
H6 -1.0210 -0.5895 -1.6905   -1.6905 -1.1750 0.0960
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5779 2.7321 1.2187 1.2187 1.2187
C2 1.5779 1.1542 2.2248 2.2248 2.2248
O3 2.7321 1.1542 3.2614 3.2614 3.2614
H4 1.2187 2.2248 3.2614 2.0420 2.0420
H5 1.2187 2.2248 3.2614 2.0420 2.0420
H6 1.2187 2.2248 3.2614 2.0420 2.0420
Maximum atom distance is 3.2614Å 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 104.677 C2 B1 H5 104.677
C2 B1 H6 104.677 H4 B1 H5 113.810
H4 B1 H6 113.810 H5 B1 H6 113.810

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