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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

LSDA/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 -1.3093   -1.3093 0.0000 0.0000
C2 0.0000 0.0000 0.1678   0.1678 0.0000 0.0000
O3 0.0000 0.0000 1.3054   1.3054 0.0000 0.0000
H4 0.0000 1.1695 -1.6344   -1.6344 1.1468 -0.2294
H5 1.0128 -0.5848 -1.6344   -1.6344 -0.3748 1.1078
H6 -1.0128 -0.5848 -1.6344   -1.6344 -0.7720 -0.8785
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.4771 2.6147 1.2138 1.2138 1.2138
C2 1.4771 1.1375 2.1484 2.1484 2.1484
O3 2.6147 1.1375 3.1638 3.1638 3.1638
H4 1.2138 2.1484 3.1638 2.0256 2.0256
H5 1.2138 2.1484 3.1638 2.0256 2.0256
H6 1.2138 2.1484 3.1638 2.0256 2.0256
Maximum atom distance is 3.1638Å 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 105.534 C2 B1 H5 105.534
C2 B1 H6 105.534 H4 B1 H5 113.105
H4 B1 H6 113.105 H5 B1 H6 113.105

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