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All results from a given calculation for SiS (silicon monosulfide)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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 wB97X-D/6-311+G(3df,2p)
 hartrees
Energy at 0K-687.703807
Energy at 298.15K 
HF Energy-687.703807
Nuclear repulsion energy61.654446
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 wB97X-D/6-311+G(3df,2p)
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 784 784 62.04 54.39 0.16 0.28

Unscaled Zero Point Vibrational Energy (zpe) 391.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 391.9 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 wB97X-D/6-311+G(3df,2p)
B
0.30566

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.025
S2 0.000 0.000 0.897

Atom - Atom Distances (Å)
  Si1 S2
Si11.9226
S21.9226

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.308      
2 S -0.308      


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 -1.777 1.777
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.362 0.000 0.000
y 0.000 -25.362 0.000
z 0.000 0.000 -25.656
Traceless
 xyz
x 0.147 0.000 0.000
y 0.000 0.147 0.000
z 0.000 0.000 -0.294
Polar
3z2-r2-0.587
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 5.868 0.000 0.000
y 0.000 5.868 0.000
z 0.000 0.000 9.524


<r2> (average value of r2) Å2
<r2> 43.501
(<r2>)1/2 6.596