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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0410 1.3995 0.0000   -0.0010 0.0410 1.3995
B2 0.0410 0.0022 0.0000   -0.0010 0.0410 0.0022
O3 0.0410 -1.3316 0.0000   -0.0010 0.0410 -1.3316
H4 0.0410 1.9791 0.9276   0.9264 0.0628 1.9791
H5 0.0410 1.9791 -0.9276   -0.9283 0.0191 1.9791
H6 -0.8610 -1.7136 0.0000   0.0203 -0.8608 -1.7136
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3974 2.7311 1.0938 1.0938 3.2411
B2 1.3974 1.3337 2.1838 2.1838 1.9384
O3 2.7311 1.3337 3.4382 3.4382 0.9796
H4 1.0938 2.1838 3.4382 1.8553 3.9128
H5 1.0938 2.1838 3.4382 1.8553 3.9128
H6 3.2411 1.9384 0.9796 3.9128 3.9128
Maximum atom distance is 3.9128Å 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 121.997 B2 C1 H5 121.997
B2 O3 H6 112.952 H4 C1 H5 116.005

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