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

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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2961   -1.2961 0.0000 0.0000
B2 0.0000 0.0000 0.2373   0.2373 0.0000 0.0000
O3 0.0000 0.0000 1.4552   1.4552 0.0000 0.0000
H4 0.0000 1.0277 -1.6838   -1.6838 1.0277 0.0000
H5 0.8900 -0.5139 -1.6838   -1.6838 -0.5139 0.8900
H6 -0.8900 -0.5139 -1.6838   -1.6838 -0.5139 -0.8900
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.5335 2.7514 1.0984 1.0984 1.0984
B2 1.5335 1.2179 2.1788 2.1788 2.1788
O3 2.7514 1.2179 3.3030 3.3030 3.3030
H4 1.0984 2.1788 3.3030 1.7800 1.7800
H5 1.0984 2.1788 3.3030 1.7800 1.7800
H6 1.0984 2.1788 3.3030 1.7800 1.7800
Maximum atom distance is 3.3030Å between atoms O3 and H5.
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 110.668 B2 C1 H5 110.668
B2 C1 H6 110.668 H4 C1 H5 108.248
H4 C1 H6 108.248 H5 C1 H6 108.248

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