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

using model chemistry: BLYP/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 BLYP/Def2TZVPP
 hartrees
Energy at 0K-2691.113599
Energy at 298.15K-2691.111291
HF Energy-2691.113599
Nuclear repulsion energy120.155666
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 BLYP/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 545 545 22.56      

Unscaled Zero Point Vibrational Energy (zpe) 272.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 272.7 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 BLYP/Def2TZVPP
B
0.18511

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.485
Se2 0.000 0.000 0.611

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0964
Se22.0964

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.176      
2 Se -0.176      


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 -1.401 1.401
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.048 0.000 0.000
y 0.000 -31.048 0.000
z 0.000 0.000 -29.931
Traceless
 xyz
x -0.559 0.000 0.000
y 0.000 -0.559 0.000
z 0.000 0.000 1.117
Polar
3z2-r22.235
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 5.819 0.000 0.000
y 0.000 5.819 0.000
z 0.000 0.000 11.912


<r2> (average value of r2) Å2
<r2> 62.740
(<r2>)1/2 7.921