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

using model chemistry: wB97X-D/6-311G*

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 wB97X-D/6-311G*
 hartrees
Energy at 0K-4637.468071
Energy at 298.15K-4637.464447
HF Energy-4637.468071
Nuclear repulsion energy 
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 wB97X-D/6-311G*
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 431 431 9.52      

Unscaled Zero Point Vibrational Energy (zpe) 215.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 215.5 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 wB97X-D/6-311G*
B
0.09507

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 -1.087
Se2 0.000 0.000 1.055

Atom - Atom Distances (Å)
  As1 Se2
As12.1414
Se22.1414

picture of Arsenic monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.154      
2 Se -0.154      


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 -0.953 0.953
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.954 0.000 0.000
y 0.000 -34.450 0.000
z 0.000 0.000 -34.157
Traceless
 xyz
x -3.650 0.000 0.000
y 0.000 1.605 0.000
z 0.000 0.000 2.045
Polar
3z2-r24.091
x2-y2-3.503
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.218 0.000 0.000
y 0.000 4.045 0.000
z 0.000 0.000 11.616


<r2> (average value of r2) Å2
<r2> 98.979
(<r2>)1/2 9.949