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

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 D2H 1Ag
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1237.041864
Energy at 298.15K-1237.042966
HF Energy-1236.765566
Nuclear repulsion energy212.729019
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 Ag 263 250 0.00      
2 Ag 128 122 0.00      
3 B1u 282 268 94.38      
4 B2u 234 223 103.76      
5 B3g 238 226 0.00      
6 B3u 93 88 74.46      

Unscaled Zero Point Vibrational Energy (zpe) 618.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 588.3 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*
ABC
0.13683 0.06193 0.04264

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.637 0.000
Cl2 0.000 0.000 1.973
Cl3 0.000 0.000 -1.973
Na4 0.000 -1.637 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.56352.56353.2738
Cl22.56353.94562.5635
Cl32.56353.94562.5635
Na43.27382.56352.5635

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 79.367 Na1 Cl3 Na4 79.367
Cl2 Na1 Cl3 100.633 Cl2 Na4 Cl3 100.633
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability