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

using model chemistry: CCSD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-473.840711
Energy at 298.15K 
HF Energy-473.346024
Nuclear repulsion energy126.521469
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(2df,p)
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 702 664 0.00      
2 Ag 370 350 0.00      
3 B1u 576 545 177.07      
4 B2u 262 248 98.36      
5 B3g 500 472 0.00      
6 B3u 71 68 110.18      

Unscaled Zero Point Vibrational Energy (zpe) 1240.7 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1173.0 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(2df,p)
ABC
0.83003 0.09731 0.08710

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.941
Na2 0.000 0.000 -1.941
O3 0.000 0.797 0.000
O4 0.000 -0.797 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.88212.09822.0982
Na23.88212.09822.0982
O32.09822.09821.5936
O42.09822.09821.5936

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 135.364 Na1 O4 Na2 135.364
O3 Na1 O4 44.636 O3 Na2 O4 44.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability