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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

LSDA/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0431 1.3751 0.0000   -0.0010 0.0430 1.3751
B2 0.0431 0.0078 0.0000   -0.0010 0.0430 0.0078
O3 0.0431 -1.3153 0.0000   -0.0010 0.0430 -1.3153
H4 0.0431 1.9686 0.9192   0.9180 0.0650 1.9686
H5 0.0431 1.9686 -0.9192   -0.9200 0.0211 1.9686
H6 -0.9042 -1.7045 0.0000   0.0216 -0.9039 -1.7045
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3674 2.6905 1.0942 1.0942 3.2220
B2 1.3674 1.3231 2.1656 2.1656 1.9568
O3 2.6905 1.3231 3.4102 3.4102 1.0240
H4 1.0942 2.1656 3.4102 1.8385 3.9030
H5 1.0942 2.1656 3.4102 1.8385 3.9030
H6 3.2220 1.9568 1.0240 3.9030 3.9030
Maximum atom distance is 3.9030Å 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 122.847 B2 C1 H5 122.847
B2 O3 H6 112.333 H4 C1 H5 114.307

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