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

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-2290.535564
Energy at 298.15K-2290.533879
HF Energy-2290.535564
Nuclear repulsion energy76.062990
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 B3PW91/6-311G**
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 1150 1107 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 574.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 553.5 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 B3PW91/6-311G**
B
0.55323

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.326
As2 0.000 0.000 0.281

Atom - Atom Distances (Å)
  N1 As2
N11.6071
As21.6071

picture of Arsenic mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.385      
2 As 0.385      


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 2.969 2.969
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.984 0.000 0.000
y 0.000 -21.984 0.000
z 0.000 0.000 -26.035
Traceless
 xyz
x 2.026 0.000 0.000
y 0.000 2.026 0.000
z 0.000 0.000 -4.052
Polar
3z2-r2-8.103
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 2.825 0.000 0.000
y 0.000 2.825 0.000
z 0.000 0.000 5.388


<r2> (average value of r2) Å2
<r2> 29.489
(<r2>)1/2 5.430