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All results from a given calculation for SiSe (Silicon Monoselenide)

using model chemistry: B97D3/Def2TZVPP

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 B97D3/Def2TZVPP
 hartrees
Energy at 0K-2692.282380
Energy at 298.15K-2692.280076
HF Energy-2692.282380
Nuclear repulsion energy120.786906
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/Def2TZVPP
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 552 545 24.12      

Unscaled Zero Point Vibrational Energy (zpe) 276.1 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 272.3 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 B97D3/Def2TZVPP
B
0.18706

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.477
Se2 0.000 0.000 0.608

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0854
Se22.0854

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.186      
2 Se -0.186      


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 -1.372 1.372
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.764 0.000 0.000
y 0.000 -30.764 0.000
z 0.000 0.000 -29.722
Traceless
 xyz
x -0.521 0.000 0.000
y 0.000 -0.521 0.000
z 0.000 0.000 1.043
Polar
3z2-r22.085
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 5.857 0.000 0.000
y 0.000 5.857 0.000
z 0.000 0.000 11.798


<r2> (average value of r2) Å2
<r2> 62.124
(<r2>)1/2 7.882