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

using model chemistry: B1B95/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 B1B95/CEP-31G*
 hartrees
Energy at 0K-16.353933
Energy at 298.15K-16.354306
Nuclear repulsion energy8.796078
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 B1B95/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 1374 1316 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 687.2 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 657.8 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 B1B95/CEP-31G*
B
0.77279

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.025
P2 0.000 0.000 0.479

Atom - Atom Distances (Å)
  N1 P2
N11.5040
P21.5040

picture of Phosphorus mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.171      
2 P 0.171      


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 2.732 2.732
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.398 0.000 0.000
y 0.000 -16.398 0.000
z 0.000 0.000 -19.026
Traceless
 xyz
x 1.314 0.000 0.000
y 0.000 1.314 0.000
z 0.000 0.000 -2.628
Polar
3z2-r2-5.256
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 2.339 0.000 0.000
y 0.000 2.339 0.000
z 0.000 0.000 4.599


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000