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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0392 1.4013 0.0000   1.4018 0.0000 0.0061
B2 0.0392 -0.0048 0.0000   -0.0039 0.0000 0.0393
O3 0.0392 -1.3238 0.0000   -1.3225 0.0000 0.0705
H4 0.0392 1.9672 0.9227   1.9676 0.9227 -0.0073
H5 0.0392 1.9672 -0.9227   1.9676 -0.9227 -0.0073
H6 -0.8236 -1.7275 0.0000   -1.7465 0.0000 -0.7826
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.4061 2.7251 1.0824 1.0824 3.2456
B2 1.4061 1.3190 2.1772 2.1772 1.9267
O3 2.7251 1.3190 3.4179 3.4179 0.9526
H4 1.0824 2.1772 3.4179 1.8455 3.9047
H5 1.0824 2.1772 3.4179 1.8455 3.9047
H6 3.2456 1.9267 0.9526 3.9047 3.9047
Maximum atom distance is 3.9047Å 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 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B2 C1 H4 121.521 B2 C1 H5 121.521
B2 O3 H6 115.072 H4 C1 H5 116.958

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