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

using model chemistry: B3PW91/daug-cc-pVDZ

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 B3PW91/daug-cc-pVDZ
 hartrees
Energy at 0K-687.630697
Energy at 298.15K 
HF Energy-687.630697
Nuclear repulsion energy60.576470
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 B3PW91/daug-cc-pVDZ
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 740 740 51.86 62.02 0.13 0.23

Unscaled Zero Point Vibrational Energy (zpe) 370.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 370.0 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 B3PW91/daug-cc-pVDZ
B
0.29506

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.044
S2 0.000 0.000 0.913

Atom - Atom Distances (Å)
  Si1 S2
Si11.9568
S21.9568

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.148      
2 S -0.148      


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 -1.804 1.804
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.449 0.000 0.000
y 0.000 -25.449 0.000
z 0.000 0.000 -25.814
Traceless
 xyz
x 0.182 0.000 0.000
y 0.000 0.182 0.000
z 0.000 0.000 -0.364
Polar
3z2-r2-0.728
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 6.116 0.000 0.000
y 0.000 6.116 0.000
z 0.000 0.000 9.991


<r2> (average value of r2) Å2
<r2> 44.561
(<r2>)1/2 6.675