Rep:Mod:h201333428

Hydrogen molecule

Calculation method:RB3LYP

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

Final energy E(RB3LYP) in atomic units (au):-1.17853930

RMS gradient:0.00012170

Point group:dinfh

Bond length:0.74309

Item               Value     Threshold  Converged?
 Maximum Force            0.000211     0.000450     YES
 RMS     Force            0.000211     0.000300     YES
 Maximum Displacement     0.000278     0.001800     YES
 RMS     Displacement     0.000392     0.001200     YES
 Predicted change in Energy=-5.540678D-08

test molecule

There is only 1 mode of vibration. It is a bond stretch.