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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

CISD/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3826   -1.3826 0.0000 -0.0000
C2 0.0000 0.0000 0.2072   0.2072 0.0000 0.0000
O3 0.0000 0.0000 1.3326   1.3326 0.0000 0.0000
H4 0.0000 1.1818 -1.6636   -1.6636 -1.1818 -0.0000
H5 1.0235 -0.5909 -1.6636   -1.6636 0.5909 -1.0235
H6 -1.0235 -0.5909 -1.6636   -1.6636 0.5909 1.0235
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.5898 2.7152 1.2147 1.2147 1.2147
C2 1.5898 1.1254 2.2128 2.2128 2.2128
O3 2.7152 1.1254 3.2208 3.2208 3.2208
H4 1.2147 2.2128 3.2208 2.0469 2.0469
H5 1.2147 2.2128 3.2208 2.0469 2.0469
H6 1.2147 2.2128 3.2208 2.0469 2.0469
Maximum atom distance is 3.2208Å 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 103.375 C2 B1 H5 103.375
C2 B1 H6 103.375 H4 B1 H5 114.818
H4 B1 H6 114.818 H5 B1 H6 114.818

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