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

using model chemistry: B97D3/aug-cc-pVQZ

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 B97D3/aug-cc-pVQZ
 hartrees
Energy at 0K-687.735020
Energy at 298.15K 
HF Energy-687.735020
Nuclear repulsion energy60.816871
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 B97D3/aug-cc-pVQZ
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 716 716 42.99 63.46 0.13 0.23

Unscaled Zero Point Vibrational Energy (zpe) 358.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 358.2 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 B97D3/aug-cc-pVQZ
B
0.29741

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.039
S2 0.000 0.000 0.910

Atom - Atom Distances (Å)
  Si1 S2
Si11.9491
S21.9491

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.455      
2 S -0.455      


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 -1.663 1.663
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.381 0.000 0.000
y 0.000 -25.381 0.000
z 0.000 0.000 -25.902
Traceless
 xyz
x 0.260 0.000 0.000
y 0.000 0.260 0.000
z 0.000 0.000 -0.520
Polar
3z2-r2-1.041
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 6.286 0.000 0.000
y 0.000 6.286 0.000
z 0.000 0.000 10.244


<r2> (average value of r2) Å2
<r2> 44.326
(<r2>)1/2 6.658