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

using model chemistry: B3LYP/3-21G*

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 B3LYP/3-21G*
 hartrees
Energy at 0K-2279.771662
Energy at 298.15K-2279.769970
HF Energy-2279.771662
Nuclear repulsion energy74.210725
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 B3LYP/3-21G*
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 1093 1052 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 546.5 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 525.7 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 B3LYP/3-21G*
B
0.52662

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.359
As2 0.000 0.000 0.288

Atom - Atom Distances (Å)
  N1 As2
N11.6472
As21.6472

picture of Arsenic mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.236      
2 As 0.236      


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 2.504 2.504
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.059 0.000 0.000
y 0.000 -22.059 0.000
z 0.000 0.000 -25.458
Traceless
 xyz
x 1.699 0.000 0.000
y 0.000 1.699 0.000
z 0.000 0.000 -3.399
Polar
3z2-r2-6.798
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 2.601 0.000 0.000
y 0.000 2.601 0.000
z 0.000 0.000 4.754


<r2> (average value of r2) Å2
<r2> 30.154
(<r2>)1/2 5.491