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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

M06-2X/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3576   -1.3576 0.0000 0.0000
C2 0.0000 0.0000 0.1909   0.1909 0.0000 0.0000
O3 0.0000 0.0000 1.3224   1.3224 0.0000 0.0000
H4 0.0000 1.1701 -1.6455   -1.6455 -0.2295 1.1473
H5 1.0133 -0.5850 -1.6455   -1.6455 1.1084 -0.3749
H6 -1.0133 -0.5850 -1.6455   -1.6455 -0.8789 -0.7724
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5485 2.6799 1.2050 1.2050 1.2050
C2 1.5485 1.1314 2.1775 2.1775 2.1775
O3 2.6799 1.1314 3.1902 3.1902 3.1902
H4 1.2050 2.1775 3.1902 2.0266 2.0266
H5 1.2050 2.1775 3.1902 2.0266 2.0266
H6 1.2050 2.1775 3.1902 2.0266 2.0266
Maximum atom distance is 3.1902Å 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 103.826 C2 B1 H5 103.826
C2 B1 H6 103.826 H4 B1 H5 114.477
H4 B1 H6 114.477 H5 B1 H6 114.477

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