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

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**
 hartrees
Energy at 0K-687.728663
Energy at 298.15K 
HF Energy-687.728663
Nuclear repulsion energy61.238947
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 mPW1PW91/6-311G**
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 759 726 54.83 51.51 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 379.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 362.8 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 mPW1PW91/6-311G**
B
0.30155

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.032
S2 0.000 0.000 0.903

Atom - Atom Distances (Å)
  Si1 S2
Si11.9356
S21.9356

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.342      
2 S -0.342      


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 -1.979 1.979
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.285 0.000 0.000
y 0.000 -25.285 0.000
z 0.000 0.000 -27.042
Traceless
 xyz
x 0.878 0.000 0.000
y 0.000 0.878 0.000
z 0.000 0.000 -1.757
Polar
3z2-r2-3.513
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 3.749 0.000 0.000
y 0.000 3.749 0.000
z 0.000 0.000 9.680


<r2> (average value of r2) Å2
<r2> 44.134
(<r2>)1/2 6.643