return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B1B95/cc-pVTZ

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 B1B95/cc-pVTZ
 hartrees
Energy at 0K-2691.479042
Energy at 298.15K-2691.476768
HF Energy-2691.479042
Nuclear repulsion energy122.218339
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 B1B95/cc-pVTZ
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 596 570 31.72      

Unscaled Zero Point Vibrational Energy (zpe) 297.8 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 285.0 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 B1B95/cc-pVTZ
B
0.19152

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.460
Se2 0.000 0.000 0.601

Atom - Atom Distances (Å)
  Si1 Se2
Si12.0610
Se22.0610

picture of Silicon Monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.141      
2 Se -0.141      


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 -1.428 1.428
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.741 0.000 0.000
y 0.000 -30.741 0.000
z 0.000 0.000 -29.660
Traceless
 xyz
x -0.541 0.000 0.000
y 0.000 -0.541 0.000
z 0.000 0.000 1.082
Polar
3z2-r22.163
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 5.519 0.000 0.000
y 0.000 5.519 0.000
z 0.000 0.000 11.375


<r2> (average value of r2) Å2
<r2> 61.097
(<r2>)1/2 7.816