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

using model chemistry: B3LYP/aug-cc-pV(T+d)Z

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 B3LYP/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-687.762366
Energy at 298.15K 
HF Energy-687.762366
Nuclear repulsion energy61.151629
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 B3LYP/aug-cc-pV(T+d)Z
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 744 744 52.30 62.48 0.13 0.23

Unscaled Zero Point Vibrational Energy (zpe) 372.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 372.1 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 B3LYP/aug-cc-pV(T+d)Z
B
0.30069

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.034
S2 0.000 0.000 0.905

Atom - Atom Distances (Å)
  Si1 S2
Si11.9384
S21.9384

picture of silicon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.241      
2 S -0.241      


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 -1.812 1.812
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.530 0.000 0.000
y 0.000 -25.530 0.000
z 0.000 0.000 -25.965
Traceless
 xyz
x 0.218 0.000 0.000
y 0.000 0.218 0.000
z 0.000 0.000 -0.436
Polar
3z2-r2-0.871
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 6.188 0.000 0.000
y 0.000 6.188 0.000
z 0.000 0.000 9.990


<r2> (average value of r2) Å2
<r2> 44.091
(<r2>)1/2 6.640