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 BH3CO (Borane carbonyl) 1A1 C3V

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

TPSSh/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3508   0.0000 1.3508 -0.0000
C2 0.0000 0.0000 0.1837   0.0000 -0.1837 0.0000
O3 0.0000 0.0000 1.3275   0.0000 -1.3275 0.0000
H4 0.0000 1.1691 -1.6560   1.1691 1.6560 -0.0000
H5 1.0125 -0.5846 -1.6560   -0.5846 1.6560 -1.0125
H6 -1.0125 -0.5846 -1.6560   -0.5846 1.6560 1.0125
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5345 2.6783 1.2083 1.2083 1.2083
C2 1.5345 1.1438 2.1798 2.1798 2.1798
O3 2.6783 1.1438 3.2044 3.2044 3.2044
H4 1.2083 2.1798 3.2044 2.0249 2.0249
H5 1.2083 2.1798 3.2044 2.0249 2.0249
H6 1.2083 2.1798 3.2044 2.0249 2.0249
Maximum atom distance is 3.2044Å between atoms O3 and H4.
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 104.633 C2 B1 H5 104.633
C2 B1 H6 104.633 H4 B1 H5 113.846
H4 B1 H6 113.846 H5 B1 H6 113.846

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