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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-1243.590874
Energy at 298.15K-1243.592062
HF Energy-1242.938220
Nuclear repulsion energy215.312533
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=FULL/6-311G*
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 277 262 0.00      
2 Ag 132 125 0.00      
3 B1u 297 281 111.75      
4 B2u 244 231 105.53      
5 B3g 253 239 0.00      
6 B3u 95 90 75.86      

Unscaled Zero Point Vibrational Energy (zpe) 649.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 614.6 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=FULL/6-311G*
ABC
0.14091 0.06324 0.04365

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.613 0.000
Cl2 0.000 0.000 1.952
Cl3 0.000 0.000 -1.952
Na4 0.000 -1.613 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.53252.53253.2261
Cl22.53253.90472.5325
Cl32.53253.90472.5325
Na43.22612.53252.5325

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 79.128 Na1 Cl3 Na4 79.128
Cl2 Na1 Cl3 100.872 Cl2 Na4 Cl3 100.872
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability