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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-686.379039
Energy at 298.15K 
HF Energy-686.379039
Nuclear repulsion energy59.451576
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/SDD
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 720 649 61.35 45.27 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 360.2 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 324.3 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/SDD
B
0.28421

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.063
S2 0.000 0.000 0.930

Atom - Atom Distances (Å)
  Si1 S2
Si11.9938
S21.9938

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.536      
2 S -0.536      


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 -3.211 3.211
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.669 0.000 0.000
y 0.000 -25.669 0.000
z 0.000 0.000 -29.956
Traceless
 xyz
x 2.144 0.000 0.000
y 0.000 2.144 0.000
z 0.000 0.000 -4.288
Polar
3z2-r2-8.576
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 3.175 0.000 0.000
y 0.000 3.175 0.000
z 0.000 0.000 9.183


<r2> (average value of r2) Å2
<r2> 46.607
(<r2>)1/2 6.827