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All results from a given calculation for AsSe (Arsenic monoselenide)

using model chemistry: HF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-4629.568115
Energy at 298.15K-4629.564516
HF Energy-4629.568115
Nuclear repulsion energy280.443686
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 HF/6-31G**
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 461 416 23.50      

Unscaled Zero Point Vibrational Energy (zpe) 230.5 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 208.1 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 HF/6-31G**
B
0.09726

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 -1.074
Se2 0.000 0.000 1.043

Atom - Atom Distances (Å)
  As1 Se2
As12.1171
Se22.1171

picture of Arsenic monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.172      
2 Se -0.172      


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 -1.292 1.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.587 0.000 0.000
y 0.000 -38.023 0.000
z 0.000 0.000 -35.006
Traceless
 xyz
x 1.928 0.000 0.000
y 0.000 -3.227 0.000
z 0.000 0.000 1.299
Polar
3z2-r22.598
x2-y23.436
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.127 0.000 0.000
y 0.000 4.277 0.000
z 0.000 0.000 10.449


<r2> (average value of r2) Å2
<r2> 97.466
(<r2>)1/2 9.872