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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-686.498767
Energy at 298.15K 
HF Energy-686.498767
Nuclear repulsion energy62.053070
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/6-311+G(3df,2p)
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 816 742 96.81 52.82 0.15 0.26

Unscaled Zero Point Vibrational Energy (zpe) 408.2 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 370.9 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/6-311+G(3df,2p)
B
0.30962

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.019
S2 0.000 0.000 0.891

Atom - Atom Distances (Å)
  Si1 S2
Si11.9102
S21.9102

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.426      
2 S -0.426      


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 -2.142 2.142
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.734 0.000 0.000
y 0.000 -25.734 0.000
z 0.000 0.000 -26.516
Traceless
 xyz
x 0.391 0.000 0.000
y 0.000 0.391 0.000
z 0.000 0.000 -0.782
Polar
3z2-r2-1.565
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 5.841 0.000 0.000
y 0.000 5.841 0.000
z 0.000 0.000 9.121


<r2> (average value of r2) Å2
<r2> 43.481
(<r2>)1/2 6.594