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All results from a given calculation for SiSe (Silicon 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 1Σ
Energy calculated at B97D3/6-31G
 hartrees
Energy at 0K-2689.840252
Energy at 298.15K-2689.837926
HF Energy-2689.840252
Nuclear repulsion energy117.586118
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 522 522 19.47      

Unscaled Zero Point Vibrational Energy (zpe) 261.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 261.0 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
0.17728

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)
Si1 0.000 0.000 -1.517
Se2 0.000 0.000 0.625

Atom - Atom Distances (Å)
  Si1 Se2
Si12.1422
Se22.1422

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.254      
2 Se -0.254      


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 -1.400 1.400
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.907 0.000 0.000
y 0.000 -30.907 0.000
z 0.000 0.000 -32.146
Traceless
 xyz
x 0.620 0.000 0.000
y 0.000 0.620 0.000
z 0.000 0.000 -1.240
Polar
3z2-r2-2.480
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 3.749 0.000 0.000
y 0.000 3.749 0.000
z 0.000 0.000 11.492


<r2> (average value of r2) Å2
<r2> 65.068
(<r2>)1/2 8.066