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All results from a given calculation for Na2Cl2 (Disodium dichloride)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-30.265815
Energy at 298.15K-30.266902
HF Energy-29.970685
Nuclear repulsion energy12.527353
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/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 256 244 0.00      
2 Ag 136 130 0.00      
3 B1u 276 263 97.31      
4 B2u 223 212 103.42      
5 B3g 233 222 0.00      
6 B3u 97 92 77.65      

Unscaled Zero Point Vibrational Energy (zpe) 610.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 581.6 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 MP2/CEP-121G*
ABC
0.13906 0.06185 0.04281

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.624 0.000
Cl2 0.000 0.000 1.974
Cl3 0.000 0.000 -1.974
Na4 0.000 -1.624 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.55612.55613.2475
Cl22.55613.94812.5561
Cl32.55613.94812.5561
Na43.24752.55612.5561

picture of Disodium dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na1 Cl2 Na4 78.878 Na1 Cl3 Na4 78.878
Cl2 Na1 Cl3 101.122 Cl2 Na4 Cl3 101.122
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability