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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-395.446029
Energy at 298.15K 
HF Energy-395.134164
Nuclear repulsion energy35.885103
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/cc-pVDZ
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 1124 1068 8.83 9.20 0.27 0.42

Unscaled Zero Point Vibrational Energy (zpe) 562.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 534.1 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/cc-pVDZ
B
0.72915

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.056
P2 0.000 0.000 0.493

Atom - Atom Distances (Å)
  N1 P2
N11.5484
P21.5484

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability