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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

PBE1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0429 1.3731 0.0000   1.3738 0.0000 0.0074
B2 0.0429 0.0105 0.0000   0.0116 0.0000 0.0426
O3 0.0429 -1.3164 0.0000   -1.3149 0.0000 0.0769
H4 0.0429 1.9632 0.9162   1.9637 0.9162 -0.0079
H5 0.0429 1.9632 -0.9162   1.9637 -0.9162 -0.0079
H6 -0.9007 -1.6863 0.0000   -1.7090 0.0000 -0.8568
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3626 2.6895 1.0898 1.0898 3.2016
B2 1.3626 1.3270 2.1570 2.1570 1.9415
O3 2.6895 1.3270 3.4052 3.4052 1.0135
H4 1.0898 2.1570 3.4052 1.8325 3.8793
H5 1.0898 2.1570 3.4052 1.8325 3.8793
H6 3.2016 1.9415 1.0135 3.8793 3.8793
Maximum atom distance is 3.8793Å 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 122.785 B2 C1 H5 122.785
B2 O3 H6 111.404 H4 C1 H5 114.431

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