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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-393.321800
Energy at 298.15K 
HF Energy-393.062737
Nuclear repulsion energy33.767859
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/3-21G
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 862 823 6.96 1.68 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 430.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 411.5 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/3-21G
B
0.64565

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.122
P2 0.000 0.000 0.524

Atom - Atom Distances (Å)
  N1 P2
N11.6455
P21.6455

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability