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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

B3PW91/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3374   -1.3374 0.0000 0.0000
C2 0.0000 0.0000 0.1769   0.1769 0.0000 0.0000
O3 0.0000 0.0000 1.3321   1.3321 0.0000 0.0000
H4 0.0000 1.1644 -1.6771   -1.6771 0.9200 0.7138
H5 1.0084 -0.5822 -1.6771   -1.6771 -1.0782 0.4398
H6 -1.0084 -0.5822 -1.6771   -1.6771 0.1582 -1.1536
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5143 2.6695 1.2130 1.2130 1.2130
C2 1.5143 1.1552 2.1894 2.1894 2.1894
O3 2.6695 1.1552 3.2267 3.2267 3.2267
H4 1.2130 2.1894 3.2267 2.0169 2.0169
H5 1.2130 2.1894 3.2267 2.0169 2.0169
H6 1.2130 2.1894 3.2267 2.0169 2.0169
Maximum atom distance is 3.2267Å 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 106.267 C2 B1 H5 106.267
C2 B1 H6 106.267 H4 B1 H5 112.477
H4 B1 H6 112.477 H5 B1 H6 112.477

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