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Geometry for BH3CO (Borane carbonyl) 1A1 C3V

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

LSDA/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 -1.3141   0.0000 -1.3141 0.0000
C2 0.0000 0.0000 0.1653   0.0000 0.1653 0.0000
O3 0.0000 0.0000 1.3270   0.0000 1.3270 0.0000
H4 0.0000 1.1624 -1.6791   1.1624 -1.6791 0.0000
H5 1.0067 -0.5812 -1.6791   -0.5812 -1.6791 1.0067
H6 -1.0067 -0.5812 -1.6791   -0.5812 -1.6791 -1.0067
Atom - Atom Distances (Å)
  B1 C2 O3 H4 H5 H6
B1 1.4794 2.6411 1.2184 1.2184 1.2184
C2 1.4794 1.1617 2.1802 2.1802 2.1802
O3 2.6411 1.1617 3.2231 3.2231 3.2231
H4 1.2184 2.1802 3.2231 2.0134 2.0134
H5 1.2184 2.1802 3.2231 2.0134 2.0134
H6 1.2184 2.1802 3.2231 2.0134 2.0134
Maximum atom distance is 3.2231Å 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 107.436 C2 B1 H5 107.436
C2 B1 H6 107.436 H4 B1 H5 111.428
H4 B1 H6 111.428 H5 B1 H6 111.428

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