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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-473.766398
Energy at 298.15K 
HF Energy-473.380215
Nuclear repulsion energy127.799087
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 CID/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 780 724 0.00      
2 Ag 376 349 0.00      
3 B1u 587 545 161.99      
4 B2u 260 242 106.90      
5 B3g 513 477 0.00      
6 B3u 62 57 127.70      

Unscaled Zero Point Vibrational Energy (zpe) 1288.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1196.9 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 CID/6-311G*
ABC
0.87191 0.09823 0.08828

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.932
Na2 0.000 0.000 -1.932
O3 0.000 0.777 0.000
O4 0.000 -0.777 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.86392.08252.0825
Na23.86392.08252.0825
O32.08252.08251.5548
O42.08252.08251.5548

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 136.160 Na1 O4 Na2 136.160
O3 Na1 O4 43.840 O3 Na2 O4 43.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability