return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3BO (Borane, methyloxo-) 1A1 C3V

1910171554
InChI=1S/CH3BO/c1-2-3/h1H3 INChIKey=UYVGUZKUXWFNRX-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2971   0.0000 1.2971 -0.0000
B2 0.0000 0.0000 0.2387   0.0000 -0.2387 0.0000
O3 0.0000 0.0000 1.4526   0.0000 -1.4526 0.0000
H4 0.0000 1.0212 -1.6774   1.0212 1.6774 -0.0000
H5 0.8844 -0.5106 -1.6774   -0.5106 1.6774 -0.8844
H6 -0.8844 -0.5106 -1.6774   -0.5106 1.6774 0.8844
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.5358 2.7497 1.0897 1.0897 1.0897
B2 1.5358 1.2139 2.1712 2.1712 2.1712
O3 2.7497 1.2139 3.2924 3.2924 3.2924
H4 1.0897 2.1712 3.2924 1.7688 1.7688
H5 1.0897 2.1712 3.2924 1.7688 1.7688
H6 1.0897 2.1712 3.2924 1.7688 1.7688
Maximum atom distance is 3.2924Å between atoms O3 and H4.
picture of Borane, methyloxo-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 B2 O3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B2 C1 H4 110.424 B2 C1 H5 110.424
B2 C1 H6 110.424 H4 C1 H5 108.501
H4 C1 H6 108.501 H5 C1 H6 108.501

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