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

using model chemistry: LSDA/TZVP

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 LSDA/TZVP
 hartrees
Energy at 0K-558.800143
Energy at 298.15K-558.800550
HF Energy-558.800143
Nuclear repulsion energy37.620076
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/TZVP
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 322 319 23.11      

Unscaled Zero Point Vibrational Energy (zpe) 161.2 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 159.3 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 LSDA/TZVP
B
0.20567

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.467
S2 0.000 0.000 1.009

Atom - Atom Distances (Å)
  Na1 S2
Na12.4757
S22.4757

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.628      
2 S -0.628      


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 -8.205 8.205
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.572 0.000 0.000
y 0.000 -19.060 0.000
z 0.000 0.000 -14.232
Traceless
 xyz
x -5.926 0.000 0.000
y 0.000 -0.657 0.000
z 0.000 0.000 6.584
Polar
3z2-r213.167
x2-y2-3.513
xy0.000
xz0.000
yz0.000


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> 51.582
(<r2>)1/2 7.182