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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

B2PLYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0400 1.3879 0.0000   -0.0010 0.0400 1.3879
B2 0.0400 0.0022 0.0000   -0.0010 0.0400 0.0022
O3 0.0400 -1.3182 0.0000   -0.0010 0.0400 -1.3182
H4 0.0400 1.9579 0.9203   0.9190 0.0630 1.9579
H5 0.0400 1.9579 -0.9203   -0.9210 0.0170 1.9579
H6 -0.8401 -1.7086 0.0000   0.0210 -0.8398 -1.7086
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3857 2.7061 1.0825 1.0825 3.2192
B2 1.3857 1.3204 2.1614 2.1614 1.9239
O3 2.7061 1.3204 3.4029 3.4029 0.9628
H4 1.0825 2.1614 3.4029 1.8406 3.8813
H5 1.0825 2.1614 3.4029 1.8406 3.8813
H6 3.2192 1.9239 0.9628 3.8813 3.8813
Maximum atom distance is 3.8813Å 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 121.769 B2 C1 H5 121.769
B2 O3 H6 113.924 H4 C1 H5 116.462

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