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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

1910171554
InChI=1S/CH3BO/c2-1-3/h2H3 INChIKey=ZJUVLBOEAXFSHP-UHFFFAOYSA-N

PBEPBEultrafine/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3297   -1.3297 0.0000 0.0000
C2 0.0000 0.0000 0.1745   0.1745 0.0000 0.0000
O3 0.0000 0.0000 1.3188   1.3188 0.0000 0.0000
H4 0.0000 1.1723 -1.6496   -1.6496 -0.6814 0.9539
H5 1.0152 -0.5861 -1.6496   -1.6496 1.1668 0.1131
H6 -1.0152 -0.5861 -1.6496   -1.6496 -0.4854 -1.0671
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5041 2.6484 1.2152 1.2152 1.2152
C2 1.5041 1.1443 2.1683 2.1683 2.1683
O3 2.6484 1.1443 3.1915 3.1915 3.1915
H4 1.2152 2.1683 3.1915 2.0305 2.0305
H5 1.2152 2.1683 3.1915 2.0305 2.0305
H6 1.2152 2.1683 3.1915 2.0305 2.0305
Maximum atom distance is 3.1915Å between atoms O3 and H5.
picture of Borane carbonyl
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 C2 O3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 B1 H4 105.266 C2 B1 H5 105.266
C2 B1 H6 105.266 H4 B1 H5 113.329
H4 B1 H6 113.329 H5 B1 H6 113.329

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