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

using model chemistry: HSEh1PBE/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 HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-2290.206463
Energy at 298.15K-2290.204779
HF Energy-2290.206463
Nuclear repulsion energy75.810450
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 HSEh1PBE/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 1146 1102 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 572.9 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 551.2 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 HSEh1PBE/aug-cc-pVDZ
B
0.54957

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

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
N11.6124
As21.6124

picture of Arsenic mononitride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.607      
2 As 0.607      


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 3.060 3.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.271 0.000 0.000
y 0.000 -22.271 0.000
z 0.000 0.000 -26.599
Traceless
 xyz
x 2.164 0.000 0.000
y 0.000 2.164 0.000
z 0.000 0.000 -4.329
Polar
3z2-r2-8.657
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 3.976 0.000 0.000
y 0.000 3.976 0.000
z 0.000 0.000 6.478


<r2> (average value of r2) Å2
<r2> 29.826
(<r2>)1/2 5.461