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

using model chemistry: LSDA/cc-pVTZ

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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-685.816281
Energy at 298.15K-685.815758
Nuclear repulsion energy61.100736
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 LSDA/cc-pVTZ
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 740 732 39.92      

Unscaled Zero Point Vibrational Energy (zpe) 369.8 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 365.8 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 LSDA/cc-pVTZ
B
0.30019

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.035
S2 0.000 0.000 0.905

Atom - Atom Distances (Å)
  Si1 S2
Si11.9400
S21.9400

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.156      
2 S -0.156      


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 -1.595 1.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.312 0.000 0.000
y 0.000 -25.312 0.000
z 0.000 0.000 -25.725
Traceless
 xyz
x 0.206 0.000 0.000
y 0.000 0.206 0.000
z 0.000 0.000 -0.413
Polar
3z2-r2-0.825
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 5.008 0.000 0.000
y 0.000 5.008 0.000
z 0.000 0.000 9.494


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