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

using model chemistry: MP4/6-311G**

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 MP4/6-311G**
 hartrees
Energy at 0K-559.524931
Energy at 298.15K-559.525351
HF Energy-559.398219
Nuclear repulsion energy37.139966
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 MP4/6-311G**
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 334 324        

Unscaled Zero Point Vibrational Energy (zpe) 167.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 162.0 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 MP4/6-311G**
B
0.20043

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.486
S2 0.000 0.000 1.022

Atom - Atom Distances (Å)
  Na1 S2
Na12.5078
S22.5078

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