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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-15.992098
Energy at 298.15K 
HF Energy-15.992098
Nuclear repulsion energy9.016332
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 HF/CEP-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 1558 1399 1.16 33.82 0.35 0.52

Unscaled Zero Point Vibrational Energy (zpe) 779.0 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 699.5 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 HF/CEP-31G*
B
0.81198

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.000
P2 0.000 0.000 0.467

Atom - Atom Distances (Å)
  N1 P2
N11.4673
P21.4673

picture of Phosphorus mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.206      
2 P 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.035 3.035
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.555 0.000 0.000
y 0.000 -16.555 0.000
z 0.000 0.000 -19.246
Traceless
 xyz
x 1.345 0.000 0.000
y 0.000 1.345 0.000
z 0.000 0.000 -2.691
Polar
3z2-r2-5.382
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.317 0.000 0.000
y 0.000 2.317 0.000
z 0.000 0.000 4.525


<r2> (average value of r2) Å2
<r2> 16.994
(<r2>)1/2 4.122