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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-473.733245
Energy at 298.15K 
HF Energy-473.326473
Nuclear repulsion energy126.545900
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/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 675 637 0.00      
2 Ag 363 342 0.00      
3 B1u 570 539 154.07      
4 B2u 265 251 97.06      
5 B3g 502 474 0.00      
6 B3u 36 34 112.72      

Unscaled Zero Point Vibrational Energy (zpe) 1205.2 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1138.1 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/6-31G*
ABC
0.80180 0.09862 0.08782

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.928
Na2 0.000 0.000 -1.928
O3 0.000 0.811 0.000
O4 0.000 -0.811 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.85632.09172.0917
Na23.85632.09172.0917
O32.09172.09171.6214
O42.09172.09171.6214

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 134.391 Na1 O4 Na2 134.391
O3 Na1 O4 45.609 O3 Na2 O4 45.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability