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All results from a given calculation for AsN (Arsenic mononitride)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-2288.022044
Energy at 298.15K-2288.020351
HF Energy-2288.022044
Nuclear repulsion energy74.782612
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 PBEPBEultrafine/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 1097 1079 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 548.6 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 539.6 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 PBEPBEultrafine/6-31G*
B
0.53477

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.349
As2 0.000 0.000 0.286

Atom - Atom Distances (Å)
  N1 As2
N11.6346
As21.6346

picture of Arsenic mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.297      
2 As 0.297      


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 2.568 2.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.010 0.000 0.000
y 0.000 -22.010 0.000
z 0.000 0.000 -25.583
Traceless
 xyz
x 1.786 0.000 0.000
y 0.000 1.786 0.000
z 0.000 0.000 -3.573
Polar
3z2-r2-7.145
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 2.884 0.000 0.000
y 0.000 2.884 0.000
z 0.000 0.000 5.311


<r2> (average value of r2) Å2
<r2> 29.921
(<r2>)1/2 5.470