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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-1243.200065
Energy at 298.15K-1243.201256
HF Energy-1242.876804
Nuclear repulsion energy213.754590
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 MP3=FULL/6-31G*
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 284 266 0.00      
2 Ag 134 125 0.00      
3 B1u 298 280 95.68      
4 B2u 247 232 103.10      
5 B3g 254 238 0.00      
6 B3u 94 88 73.14      

Unscaled Zero Point Vibrational Energy (zpe) 654.7 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 614.3 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 MP3=FULL/6-31G*
ABC
0.13900 0.06229 0.04301

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.628 0.000
Na2 0.000 -1.628 0.000
Cl3 0.000 0.000 1.967
Cl4 0.000 0.000 -1.967

Atom - Atom Distances (Å)
  Na1 Na2 Cl3 Cl4
Na13.25622.55322.5532
Na23.25622.55322.5532
Cl32.55322.55323.9335
Cl42.55322.55323.9335

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 50.381 Na1 Cl3 Na4 39.619
Cl2 Na1 Cl3 50.381 Cl2 Na4 Cl3 39.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability