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

using model chemistry: M06-2X/aug-cc-pVDZ

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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-2290.540842
Energy at 298.15K-2290.539161
HF Energy-2290.540842
Nuclear repulsion energy76.122545
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 M06-2X/aug-cc-pVDZ
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 1183 1183 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 591.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 591.6 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 M06-2X/aug-cc-pVDZ
B
0.55410

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.325
As2 0.000 0.000 0.281

Atom - Atom Distances (Å)
  N1 As2
N11.6058
As21.6058

picture of Arsenic mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.622      
2 As 0.622      


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 3.102 3.102
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.465 0.000 0.000
y 0.000 -22.465 0.000
z 0.000 0.000 -26.668
Traceless
 xyz
x 2.102 0.000 0.000
y 0.000 2.102 0.000
z 0.000 0.000 -4.203
Polar
3z2-r2-8.406
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 4.054 0.000 0.000
y 0.000 4.054 0.000
z 0.000 0.000 6.385


<r2> (average value of r2) Å2
<r2> 29.798
(<r2>)1/2 5.459