BH3

RB3LYP 6-31G(d.p) level


 Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000003     0.001200     YES

File:NATHAN BH3 FREQ.LOG


Low frequencies ---   -0.7437   -0.4573   -0.0055   10.8204   14.8992   14.9177
Low frequencies --- 1163.0234 1213.2008 1213.2035

test molecule

BH3 Vibrational Spectrum
wavenumber / 1/cm	Intensity (a.u)	Symmetry	IR Activity	Type
1163	93	A2"	Yes	Out of Plane Bend
1213	14	E'	Yes	Wag
1213	14	E'	Yes	Bend
2582	0	A1'	No	Symmetric Stretch
2715	126	E'	Yes	Asymmetric Stretch
2715	126	E'	cell	Asymmetric Stretch

There are only four peaks in the IR spectrum of BH3 despite there being six vibrational modes. This is because there are two degenerate vibrations at wavenumbers 1213 and 2715.

BH3 Molecular Orbital Diagram

File:Bh3MOdiagram.cdx