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

using model chemistry: wB97X-D/3-21G*

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/3-21G*
 hartrees
Energy at 0K-557.586066
Energy at 298.15K-557.586444
HF Energy-557.586066
Nuclear repulsion energy36.811304
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/3-21G*
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 300 284 34.44      

Unscaled Zero Point Vibrational Energy (zpe) 149.8 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 142.0 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/3-21G*
B
0.19692

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.487
S2 0.000 0.000 1.022

Atom - Atom Distances (Å)
  Na1 S2
Na12.5097
S22.5097

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.562      
2 S -0.562      


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 -8.967 8.967
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.003 0.000 0.000
y 0.000 -18.543 0.000
z 0.000 0.000 -12.965
Traceless
 xyz
x -6.249 0.000 0.000
y 0.000 -1.059 0.000
z 0.000 0.000 7.308
Polar
3z2-r214.617
x2-y2-3.460
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.714 0.000 0.000
y 0.000 3.338 0.000
z 0.000 0.000 7.478


<r2> (average value of r2) Å2
<r2> 52.867
(<r2>)1/2 7.271