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

using model chemistry: wB97X-D/6-31G*

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 wB97X-D/6-31G*
 hartrees
Energy at 0K-560.430811
Energy at 298.15K-560.431206
HF Energy-560.430811
Nuclear repulsion energy 
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 wB97X-D/6-31G*
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 316 300 36.71      

Unscaled Zero Point Vibrational Energy (zpe) 157.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 149.7 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 wB97X-D/6-31G*
B
0.19930

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.483
S2 0.000 0.000 1.020

Atom - Atom Distances (Å)
  Na1 S2
Na12.5027
S22.5027

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.522      
2 S -0.522      


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 -8.938 8.938
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.450 0.000 0.000
y 0.000 -21.941 0.000
z 0.000 0.000 -12.696
Traceless
 xyz
x -1.132 0.000 0.000
y 0.000 -6.368 0.000
z 0.000 0.000 7.500
Polar
3z2-r215.000
x2-y23.491
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.344 0.000 0.000
y 0.000 4.719 0.000
z 0.000 0.000 7.505


<r2> (average value of r2) Å2
<r2> 52.280
(<r2>)1/2 7.231