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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-559.488919
Energy at 298.15K-559.489345
HF Energy-559.369338
Nuclear repulsion energy37.039996
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 QCISD/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 341 321 29.94      

Unscaled Zero Point Vibrational Energy (zpe) 170.5 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 160.6 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 QCISD/6-31G**
B
0.19937

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.490
S2 0.000 0.000 1.024

Atom - Atom Distances (Å)
  Na1 S2
Na12.5144
S22.5144

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability