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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-559.359567
Energy at 298.15K-559.359963
HF Energy-559.359567
Nuclear repulsion energy36.311319
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 HF/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 315 284 31.32      

Unscaled Zero Point Vibrational Energy (zpe) 157.4 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 142.1 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 HF/6-31G
B
0.19161

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.520
S2 0.000 0.000 1.045

Atom - Atom Distances (Å)
  Na1 S2
Na12.5649
S22.5649

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.676      
2 S -0.676      


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 -9.923 9.923
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.100 0.000 0.000
y 0.000 -18.554 0.000
z 0.000 0.000 -13.759
Traceless
 xyz
x -5.944 0.000 0.000
y 0.000 -0.624 0.000
z 0.000 0.000 6.568
Polar
3z2-r213.135
x2-y2-3.547
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.528 0.000 0.000
y 0.000 2.576 0.000
z 0.000 0.000 6.785


<r2> (average value of r2) Å2
<r2> 54.212
(<r2>)1/2 7.363