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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/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0399 1.3812 0.0000   1.3818 0.0000 0.0060
B2 0.0399 0.0005 0.0000   0.0015 0.0000 0.0399
O3 0.0399 -1.3108 0.0000   -1.3094 0.0000 0.0722
H4 0.0399 1.9619 0.9246   1.9623 0.9246 -0.0083
H5 0.0399 1.9619 -0.9246   1.9623 -0.9246 -0.0083
H6 -0.8388 -1.7273 0.0000   -1.7474 0.0000 -0.7960
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3807 2.6920 1.0918 1.0918 3.2303
B2 1.3807 1.3113 2.1684 2.1684 1.9384
O3 2.6920 1.3113 3.4008 3.4008 0.9724
H4 1.0918 2.1684 3.4008 1.8491 3.9035
H5 1.0918 2.1684 3.4008 1.8491 3.9035
H6 3.2303 1.9384 0.9724 3.9035 3.9035
Maximum atom distance is 3.9035Å 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 122.133 B2 C1 H5 122.133
B2 O3 H6 115.361 H4 C1 H5 115.735

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