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

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

LSDA/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2831   -1.2831 0.0000 0.0000
B2 0.0000 0.0000 0.2318   0.2318 0.0000 0.0000
O3 0.0000 0.0000 1.4447   1.4447 0.0000 0.0000
H4 0.0000 1.0350 -1.6727   -1.6727 0.9819 -0.3273
H5 0.8964 -0.5175 -1.6727   -1.6727 -0.2075 1.0140
H6 -0.8964 -0.5175 -1.6727   -1.6727 -0.7744 -0.6867
Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C1 1.5149 2.7278 1.1059 1.1059 1.1059
B2 1.5149 1.2129 2.1676 2.1676 2.1676
O3 2.7278 1.2129 3.2847 3.2847 3.2847
H4 1.1059 2.1676 3.2847 1.7928 1.7928
H5 1.1059 2.1676 3.2847 1.7928 1.7928
H6 1.1059 2.1676 3.2847 1.7928 1.7928
Maximum atom distance is 3.2847Å 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 110.626 B2 C1 H5 110.626
B2 C1 H6 110.626 H4 C1 H5 108.292
H4 C1 H6 108.292 H5 C1 H6 108.292

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