Rep:MOD:XYK17

BH3

Calculation method: RB3LYP

Basis set: 6-31G(d.p)

Optimised N-H bond distance: 1.19266 Angstrom

Optimised H-N-H bond angle: 120.00^o

 Item                     Value       Threshold     Converged?
 Maximum Force            0.000161     0.000450     YES
 RMS     Force            0.000105     0.000300     YES
 Maximum Displacement     0.000638     0.001800     YES
 RMS     Displacement     0.000417     0.001200     YES

Frequency file: bh3_frequency.log

 Low frequencies ---  -0.2456   -0.1129   -0.0054   44.0270   45.1846   45.1853
 Low frequencies ---  1163.6049 1213.5924 1213.5951

optimised BH3 molecule