return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/aug-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 B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-2290.676919
Energy at 298.15K-2290.675233
HF Energy-2290.676919
Nuclear repulsion energy75.846180
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/aug-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 1140 1103 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 569.8 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 551.3 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/aug-cc-pVTZ
B
0.55008

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.330
As2 0.000 0.000 0.282

Atom - Atom Distances (Å)
  N1 As2
N11.6117
As21.6117

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/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.651      
2 As 0.651      


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 3.118 3.118
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.329 0.000 0.000
y 0.000 -22.329 0.000
z 0.000 0.000 -26.802
Traceless
 xyz
x 2.236 0.000 0.000
y 0.000 2.236 0.000
z 0.000 0.000 -4.473
Polar
3z2-r2-8.945
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 4.147 0.000 0.000
y 0.000 4.147 0.000
z 0.000 0.000 6.566


<r2> (average value of r2) Å2
<r2> 29.878
(<r2>)1/2 5.466