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All results from a given calculation for PN (Phosphorus mononitride)

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-395.430212
Energy at 298.15K 
HF Energy-395.116449
Nuclear repulsion energy36.181054
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1157 1090 7.84 8.58 0.22 0.36

Unscaled Zero Point Vibrational Energy (zpe) 578.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 545.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G*
B
0.74122

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.047
P2 0.000 0.000 0.489

Atom - Atom Distances (Å)
  N1 P2
N11.5357
P21.5357

picture of Phosphorus mononitride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability