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

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-1243.178235
Energy at 298.15K-1243.179410
HF Energy-1242.876857
Nuclear repulsion energy213.348231
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/6-31G*
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 280 264 0.00      
2 Ag 132 124 0.00      
3 B1u 296 279 95.32      
4 B2u 245 231 103.30      
5 B3g 251 237 0.00      
6 B3u 94 88 72.85      

Unscaled Zero Point Vibrational Energy (zpe) 648.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 611.4 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/6-31G*
ABC
0.13799 0.06219 0.04287

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 1.630 0.000
Cl2 0.000 0.000 1.969
Cl3 0.000 0.000 -1.969
Na4 0.000 -1.630 0.000

Atom - Atom Distances (Å)
  Na1 Cl2 Cl3 Na4
Na12.55592.55593.2600
Cl22.55593.93742.5559
Cl32.55593.93742.5559
Na43.26002.55592.5559

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 79.247 Na1 Cl3 Na4 79.247
Cl2 Na1 Cl3 100.753 Cl2 Na4 Cl3 100.753
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability