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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1243.289430
Energy at 298.15K-1243.290492
Nuclear repulsion energy211.220890
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/aug-cc-pVDZ
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 252 244 0.00      
2 Ag 136 132 0.00      
3 B1u 267 258 110.56      
4 B2u 220 214 101.00      
5 B3g 226 219 0.00      
6 B3u 93 90 69.08      

Unscaled Zero Point Vibrational Energy (zpe) 596.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 578.4 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/aug-cc-pVDZ
ABC
0.13815 0.06016 0.04191

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.629 0.000
Cl2 0.000 0.000 2.002
Cl3 0.000 0.000 -2.002
Na4 0.000 -1.629 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.58092.58093.2582
Cl22.58094.00352.5809
Cl32.58094.00352.5809
Na43.25822.58092.5809

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 78.280 Na1 Cl3 Na4 78.280
Cl2 Na1 Cl3 101.720 Cl2 Na4 Cl3 101.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability