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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

MP3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0401 1.3902 0.0000   1.3908 0.0000 0.0066
B2 0.0401 0.0020 0.0000   0.0030 0.0000 0.0400
O3 0.0401 -1.3204 0.0000   -1.3191 0.0000 0.0718
H4 0.0401 1.9557 0.9198   1.9561 0.9198 -0.0070
H5 0.0401 1.9557 -0.9198   1.9561 -0.9198 -0.0070
H6 -0.8414 -1.6994 0.0000   -1.7191 0.0000 -0.8003
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3883 2.7107 1.0797 1.0797 3.2129
B2 1.3883 1.3224 2.1594 2.1594 1.9162
O3 2.7107 1.3224 3.4028 3.4028 0.9595
H4 1.0797 2.1594 3.4028 1.8395 3.8707
H5 1.0797 2.1594 3.4028 1.8395 3.8707
H6 3.2129 1.9162 0.9595 3.8707 3.8707
Maximum atom distance is 3.8707Å 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 121.582 B2 C1 H5 121.582
B2 O3 H6 113.266 H4 C1 H5 116.836

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