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 Na2S (Sodium sulfide)

using model chemistry: CCSD=FULL/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 1A1

Conformer 1 (D*H)

Jump to S1C2
Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pCVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at CCSD=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-722.439408
Energy at 298.15K 
HF Energy-721.319250
Nuclear repulsion energy91.187093
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 CCSD=FULL/aug-cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 302 302 16.09      
2 A1 40 40 49.60      
3 B2 408 408 106.98      

Unscaled Zero Point Vibrational Energy (zpe) 374.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 374.8 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 CCSD=FULL/aug-cc-pCVTZ
ABC
0.94673 0.07421 0.06881

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.563
Na2 0.000 2.223 -0.409
Na3 0.000 -2.223 -0.409

Atom - Atom Distances (Å)
  S1 Na2 Na3
S12.42592.4259
Na22.42594.4456
Na32.42594.4456

picture of Sodium sulfide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na2 S1 Na3 132.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability