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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-2678.122292
Energy at 298.15K-2678.119965
HF Energy-2678.122292
Nuclear repulsion energy117.605309
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 B3PW91/3-21G
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 518 498 17.45      

Unscaled Zero Point Vibrational Energy (zpe) 259.1 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 249.1 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 B3PW91/3-21G
B
0.17733

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

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
Si12.1418
Se22.1418

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.275      
2 Se -0.275      


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 -1.292 1.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.183 0.000 0.000
y 0.000 -31.183 0.000
z 0.000 0.000 -32.742
Traceless
 xyz
x 0.779 0.000 0.000
y 0.000 0.779 0.000
z 0.000 0.000 -1.559
Polar
3z2-r2-3.118
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 3.446 0.000 0.000
y 0.000 3.446 0.000
z 0.000 0.000 11.380


<r2> (average value of r2) Å2
<r2> 65.292
(<r2>)1/2 8.080