Rep:Mod:Chloe Baker

Chemistry

Patricia Hunt Molecules

Ammonia

Molecular Formular NH₃

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -56.56

Point Group C_3v

         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES

Ammonia

Vibrations

Wavenumber cm-1	1090	1694
Symmetry	A1	E
Intensity	145	14
Image

Charge Distribution on Ammonia Molecule

Nitrogen

Molecular Formular N₂

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -109.52

Point Group D_∞h

         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES

Nitrogen

Vibrations

Wavenumber cm-1	2457
Symmetry	SGG
Intensity	0
Image

Charge Distribution on Nitrogen Molecule

Hydrogen

Molecular Formular H₂

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -1.18

Point Group D_∞h

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     0.000393     0.001200     YES

Hydrogen

Vibrations

Wavenumber cm-1	4461
Symmetry	SGG
Intensity	0
Image

Charge Distribution on Hydrogen Molecule

Pentafluorophosphine

Molecular Formular PF₅

Calculation Method RB3LYP

Basis Set 6-31G(d,p)

E(RB3LYP) -840.68

Point Group D_3h

Item               Value     Threshold  Converged?
 Maximum Force            0.000027     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.000061     0.001800     YES
 RMS     Displacement     0.000026     0.001200     YES

Pentafluorophosphine

Vibrations

Wavenumber cm-1	172	172	478	478	503	503	544	668	783	995	1021	1021
Symmetry	E'	E'	E"	E"	E'	E'	A2"	A1'	A1'	A2"	E'	E'
Intensity	0.035	0.035	0	0	37.88	37.88	43.33	0	0	363.16	247.68	247.68

Charge Distribution on PF₅ Molecule