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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/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0400 1.3803 0.0000   -0.0010 0.0399 1.3803
B2 0.0400 0.0013 0.0000   -0.0010 0.0399 0.0013
O3 0.0400 -1.3097 0.0000   -0.0010 0.0399 -1.3097
H4 0.0400 1.9584 0.9262   0.9249 0.0635 1.9584
H5 0.0400 1.9584 -0.9262   -0.9269 0.0164 1.9584
H6 -0.8392 -1.7275 0.0000   0.0213 -0.8389 -1.7275
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3789 2.6900 1.0918 1.0918 3.2297
B2 1.3789 1.3110 2.1651 2.1651 1.9395
O3 2.6900 1.3110 3.3968 3.3968 0.9734
H4 1.0918 2.1651 3.3968 1.8524 3.9008
H5 1.0918 2.1651 3.3968 1.8524 3.9008
H6 3.2297 1.9395 0.9734 3.9008 3.9008
Maximum atom distance is 3.9008Å 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 121.973 B2 C1 H5 121.973
B2 O3 H6 115.417 H4 C1 H5 116.054

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