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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2290.243991
Energy at 298.15K-2290.242299
HF Energy-2290.243991
Nuclear repulsion energy75.110327
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/cc-pVTZ
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 1089 1082 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 544.7 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 541.0 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/cc-pVTZ
B
0.53946

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.343
As2 0.000 0.000 0.285

Atom - Atom Distances (Å)
  N1 As2
N11.6275
As21.6275

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.341      
2 As 0.341      


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 2.766 2.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.155 0.000 0.000
y 0.000 -22.155 0.000
z 0.000 0.000 -26.259
Traceless
 xyz
x 2.052 0.000 0.000
y 0.000 2.052 0.000
z 0.000 0.000 -4.103
Polar
3z2-r2-8.207
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 3.434 0.000 0.000
y 0.000 3.434 0.000
z 0.000 0.000 5.914


<r2> (average value of r2) Å2
<r2> 29.988
(<r2>)1/2 5.476