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

using model chemistry: B1B95/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-13.945686
Energy at 298.15K-13.945123
Nuclear repulsion energy6.193046
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/CEP-31G
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 657 629 39.69      

Unscaled Zero Point Vibrational Energy (zpe) 328.6 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 314.6 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/CEP-31G
B
0.26865

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.094
S2 0.000 0.000 0.957

Atom - Atom Distances (Å)
  Si1 S2
Si12.0507
S22.0507

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.244      
2 S -0.244      


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 -2.354 2.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.838 0.000 0.000
y 0.000 -23.838 0.000
z 0.000 0.000 -26.664
Traceless
 xyz
x 1.413 0.000 0.000
y 0.000 1.413 0.000
z 0.000 0.000 -2.826
Polar
3z2-r2-5.652
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 3.181 0.000 0.000
y 0.000 3.181 0.000
z 0.000 0.000 9.972


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000