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Geometry for CH2BOH (hydroxy(methylene)borane) 1A' CS

1910171554
InChI=1S/CH3BO/c1-2-3/h3H,1H2 INChIKey=CZEUABRGABCIIL-UHFFFAOYSA-N

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2622 -0.5963 0.0000   -0.0297 1.2618 -0.5963
B2 0.0000 -0.0105 0.0000   0.0000 0.0000 -0.0105
O3 -1.2307 0.4816 0.0000   0.0289 -1.2304 0.4816
H4 1.7869 -0.8337 0.9206   0.8784 1.8080 -0.8337
H5 1.7869 -0.8337 -0.9206   -0.9624 1.7648 -0.8337
H6 -1.3009 1.4449 0.0000   0.0306 -1.3005 1.4449
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3915 2.7160 1.0860 1.0860 3.2765
B2 1.3915 1.3255 2.1722 2.1722 1.9520
O3 2.7160 1.3255 3.4182 3.4182 0.9658
H4 1.0860 2.1722 3.4182 1.8413 3.9464
H5 1.0860 2.1722 3.4182 1.8413 3.9464
H6 3.2765 1.9520 0.9658 3.9464 3.9464
Maximum atom distance is 3.9464Å between atoms H4 and H6.
picture of hydroxy(methylene)borane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 B2 O3 173.667
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B2 C1 H4 121.952 B2 C1 H5 121.952
B2 O3 H6 116.154 H4 C1 H5 116.000

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