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

using model chemistry: B97D3/6-31G*

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 B97D3/6-31G*
 hartrees
Energy at 0K-4635.439828
Energy at 298.15K-4635.436160
HF Energy-4635.439828
Nuclear repulsion energy273.532512
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 B97D3/6-31G*
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 387 380 5.23      

Unscaled Zero Point Vibrational Energy (zpe) 193.6 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 189.8 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 B97D3/6-31G*
B
0.09253

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 -1.102
Se2 0.000 0.000 1.069

Atom - Atom Distances (Å)
  As1 Se2
As12.1706
Se22.1706

picture of Arsenic monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.073      
2 Se -0.073      


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 -0.685 0.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.116 0.000 0.000
y 0.000 -33.862 0.000
z 0.000 0.000 -33.729
Traceless
 xyz
x -3.320 0.000 0.000
y 0.000 1.560 0.000
z 0.000 0.000 1.761
Polar
3z2-r23.521
x2-y2-3.253
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 100.701
(<r2>)1/2 10.035