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All results from a given calculation for Na2O2 (disodium dioxide)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-470.860089
Energy at 298.15K 
HF Energy-470.600549
Nuclear repulsion energy128.952789
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 CISD/3-21G*
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 765 714 0.00      
2 Ag 391 366 0.00      
3 B1u 614 574 139.87      
4 B2u 303 283 79.02      
5 B3g 547 512 0.00      
6 B3u 57 53 108.26      

Unscaled Zero Point Vibrational Energy (zpe) 1338.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1250.8 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 CISD/3-21G*
ABC
0.76507 0.10571 0.09288

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.862
Na2 0.000 0.000 -1.862
O3 0.000 0.830 0.000
O4 0.000 -0.830 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.72472.03892.0389
Na23.72472.03892.0389
O32.03892.03891.6599
O42.03892.03891.6599

picture of disodium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na1 O3 Na2 131.961 Na1 O4 Na2 131.961
O3 Na1 O4 48.039 O3 Na2 O4 48.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability