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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-473.827397
Energy at 298.15K 
HF Energy-473.372421
Nuclear repulsion energy125.635533
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 CCSD(T)/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 537 518        
2 Ag 340 328        
3 B1u 567 547        
4 B2u 268 258        
5 B3g 493 476        
6 B3u 51 49        

Unscaled Zero Point Vibrational Energy (zpe) 1127.6 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 1087.8 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 CCSD(T)/6-311G**
ABC
0.75531 0.09887 0.08743

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.926
Na2 0.000 0.000 -1.926
O3 0.000 0.835 0.000
O4 0.000 -0.835 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.85132.09902.0990
Na23.85132.09902.0990
O32.09902.09901.6706
O42.09902.09901.6706

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 133.101 Na1 O4 Na2 133.101
O3 Na1 O4 46.899 O3 Na2 O4 46.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability