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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

HF/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0412 1.3570 0.0000   1.3576 0.0000 0.0067
B2 0.0412 0.0149 0.0000   0.0159 0.0000 0.0408
O3 0.0412 -1.3006 0.0000   -1.2991 0.0000 0.0742
H4 0.0412 1.9368 0.9063   1.9372 0.9063 -0.0080
H5 0.0412 1.9368 -0.9063   1.9372 -0.9063 -0.0080
H6 -0.8643 -1.6852 0.0000   -1.7066 0.0000 -0.8212
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3421 2.6576 1.0758 1.0758 3.1741
B2 1.3421 1.3155 2.1248 2.1248 1.9262
O3 2.6576 1.3155 3.3618 3.3618 0.9838
H4 1.0758 2.1248 3.3618 1.8125 3.8419
H5 1.0758 2.1248 3.3618 1.8125 3.8419
H6 3.1741 1.9262 0.9838 3.8419 3.8419
Maximum atom distance is 3.8419Å 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 122.609 B2 C1 H5 122.609
B2 O3 H6 113.015 H4 C1 H5 114.782

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