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

using model chemistry: wB97X-D/aug-cc-pVQZ

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 wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-2691.168116
Energy at 298.15K-2691.165849
HF Energy-2691.168116
Nuclear repulsion energy122.796009
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/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 609 609 38.07      

Unscaled Zero Point Vibrational Energy (zpe) 304.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 304.4 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/aug-cc-pVQZ
B
0.19333

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.453
Se2 0.000 0.000 0.598

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0513
Se22.0513

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.396      
2 Se -0.396      


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 -1.413 1.413
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.934 0.000 0.000
y 0.000 -30.934 0.000
z 0.000 0.000 -29.745
Traceless
 xyz
x -0.594 0.000 0.000
y 0.000 -0.594 0.000
z 0.000 0.000 1.189
Polar
3z2-r22.378
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 7.054 0.000 0.000
y 0.000 7.054 0.000
z 0.000 0.000 11.698


<r2> (average value of r2) Å2
<r2> 60.800
(<r2>)1/2 7.797