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All results from a given calculation for NaS (Sodium sulfide)

using model chemistry: ROMP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at ROMP2/STO-3G
 hartrees
Energy at 0K-552.986049
Energy at 298.15K-552.986652
HF Energy-552.979407
Nuclear repulsion energy41.814678
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 ROMP2/STO-3G
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 597 597        

Unscaled Zero Point Vibrational Energy (zpe) 298.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 298.3 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 ROMP2/STO-3G
B
0.25412

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.320
S2 0.000 0.000 0.907

Atom - Atom Distances (Å)
  Na1 S2
Na12.2272
S22.2272

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.599      
2 S -0.599      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 40.821
(<r2>)1/2 6.389