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

using model chemistry: HF/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 HF/3-21G
 hartrees
Energy at 0K-2675.896754
Energy at 298.15K-2675.894455
HF Energy-2675.896754
Nuclear repulsion energy118.964248
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 HF/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 559 507 37.05      

Unscaled Zero Point Vibrational Energy (zpe) 279.7 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 253.3 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 HF/3-21G
B
0.18146

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.500
Se2 0.000 0.000 0.618

Atom - Atom Distances (Å)
  Si1 Se2
Si12.1173
Se22.1173

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.410      
2 Se -0.410      


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 -2.256 2.256
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.630 0.000 0.000
y 0.000 -31.630 0.000
z 0.000 0.000 -33.830
Traceless
 xyz
x 1.100 0.000 0.000
y 0.000 1.100 0.000
z 0.000 0.000 -2.200
Polar
3z2-r2-4.400
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 3.376 0.000 0.000
y 0.000 3.376 0.000
z 0.000 0.000 11.217


<r2> (average value of r2) Å2
<r2> 64.671
(<r2>)1/2 8.042