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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

CCSD=FULL/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3548   -1.3548 0.0000 0.0000
C2 0.0000 0.0000 0.1952   0.1952 0.0000 0.0000
O3 0.0000 0.0000 1.3163   1.3163 0.0000 0.0000
H4 0.0000 1.1646 -1.6423   -1.6423 -0.7379 0.9011
H5 1.0086 -0.5823 -1.6423   -1.6423 1.1493 0.1885
H6 -1.0086 -0.5823 -1.6423   -1.6423 -0.4114 -1.0895
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5500 2.6711 1.1996 1.1996 1.1996
C2 1.5500 1.1211 2.1755 2.1755 2.1755
O3 2.6711 1.1211 3.1795 3.1795 3.1795
H4 1.1996 2.1755 3.1795 2.0172 2.0172
H5 1.1996 2.1755 3.1795 2.0172 2.0172
H6 1.1996 2.1755 3.1795 2.0172 2.0172
Maximum atom distance is 3.1795Å 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 103.865 C2 B1 H5 103.865
C2 B1 H6 103.865 H4 B1 H5 114.448
H4 B1 H6 114.448 H5 B1 H6 114.448

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