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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1243.176416
Energy at 298.15K-1243.177604
HF Energy-1242.876819
Nuclear repulsion energy213.631933
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 MP3/6-31G*
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 283 266 0.00      
2 Ag 132 124 0.00      
3 B1u 299 280 96.00      
4 B2u 247 232 103.58      
5 B3g 253 238 0.00      
6 B3u 94 88 73.39      

Unscaled Zero Point Vibrational Energy (zpe) 653.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 613.5 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 MP3/6-31G*
ABC
0.13829 0.06237 0.04299

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.628 0.000
Cl2 0.000 0.000 1.966
Cl3 0.000 0.000 -1.966
Na4 0.000 -1.628 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.55252.55253.2564
Cl22.55253.93162.5525
Cl32.55253.93162.5525
Na43.25642.55252.5525

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 79.268 Na1 Cl3 Na4 79.268
Cl2 Na1 Cl3 100.732 Cl2 Na4 Cl3 100.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability