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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-4629.141685
Energy at 298.15K-4629.138033
HF Energy-4629.141685
Nuclear repulsion energy273.200862
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 402 363 15.36      

Unscaled Zero Point Vibrational Energy (zpe) 200.8 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 181.3 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 HF/6-31G
B
0.09230

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 -1.103
Se2 0.000 0.000 1.070

Atom - Atom Distances (Å)
  As1 Se2
As12.1733
Se22.1733

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 0.262      
2 Se -0.262      


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 -1.909 1.909
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.592 0.000 0.000
y 0.000 -35.320 0.000
z 0.000 0.000 -38.607
Traceless
 xyz
x -1.628 0.000 0.000
y 0.000 3.280 0.000
z 0.000 0.000 -1.652
Polar
3z2-r2-3.303
x2-y2-3.272
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.400 0.000 0.000
y 0.000 2.545 0.000
z 0.000 0.000 11.316


<r2> (average value of r2) Å2
<r2> 102.520
(<r2>)1/2 10.125