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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

B1B95/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3350   -1.3350 0.0000 0.0000
C2 0.0000 0.0000 0.1834   0.1834 0.0000 0.0000
O3 0.0000 0.0000 1.3100   1.3100 0.0000 0.0000
H4 0.0000 1.1669 -1.6349   -1.6349 1.1071 -0.3690
H5 1.0106 -0.5835 -1.6349   -1.6349 -0.2339 1.1433
H6 -1.0106 -0.5835 -1.6349   -1.6349 -0.8731 -0.7742
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5184 2.6450 1.2049 1.2049 1.2049
C2 1.5184 1.1266 2.1605 2.1605 2.1605
O3 2.6450 1.1266 3.1676 3.1676 3.1676
H4 1.2049 2.1605 3.1676 2.0212 2.0212
H5 1.2049 2.1605 3.1676 2.0212 2.0212
H6 1.2049 2.1605 3.1676 2.0212 2.0212
Maximum atom distance is 3.1676Å 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 104.410 C2 B1 H5 104.410
C2 B1 H6 104.410 H4 B1 H5 114.023
H4 B1 H6 114.023 H5 B1 H6 114.023

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