return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-556.643960
Energy at 298.15K-556.644363
HF Energy-556.540823
Nuclear repulsion energy37.070652
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 MP2/3-21G*
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 321 306 30.61      

Unscaled Zero Point Vibrational Energy (zpe) 160.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 152.7 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 MP2/3-21G*
B
0.19970

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.489
S2 0.000 0.000 1.024

Atom - Atom Distances (Å)
  Na1 S2
Na12.5124
S22.5124

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