return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2BOH (hydroxy(methylene)borane) 1A' CS

1910171554
InChI=1S/CH3BO/c1-2-3/h3H,1H2 INChIKey=CZEUABRGABCIIL-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0410 1.4000 0.0000   -0.0010 0.0410 1.4000
B2 0.0410 0.0009 0.0000   -0.0010 0.0410 0.0009
O3 0.0410 -1.3313 0.0000   -0.0010 0.0410 -1.3313
H4 0.0410 1.9782 0.9355   0.9343 0.0631 1.9782
H5 0.0410 1.9782 -0.9355   -0.9362 0.0190 1.9782
H6 -0.8620 -1.7101 0.0000   0.0203 -0.8617 -1.7101
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.3990 2.7313 1.0998 1.0998 3.2385
B2 1.3990 1.3323 2.1874 2.1874 1.9347
O3 2.7313 1.3323 3.4392 3.4392 0.9792
H4 1.0998 2.1874 3.4392 1.8710 3.9107
H5 1.0998 2.1874 3.4392 1.8710 3.9107
H6 3.2385 1.9347 0.9792 3.9107 3.9107
Maximum atom distance is 3.9107Å 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 121.720 B2 C1 H5 121.720
B2 O3 H6 112.753 H4 C1 H5 116.560

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