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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-470.814132
Energy at 298.15K 
HF Energy-470.562359
Nuclear repulsion energy128.213053
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 766 721 0.00      
2 Ag 380 357 0.00      
3 B1u 604 569 99.98      
4 B2u 286 269 88.21      
5 B3g 534 503 0.00      
6 B3u 49 46 116.18      

Unscaled Zero Point Vibrational Energy (zpe) 1309.3 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1232.4 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
0.76828 0.10388 0.09151

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 1.879
Na2 0.000 0.000 -1.879
O3 0.000 0.828 0.000
O4 0.000 -0.828 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.75742.05312.0531
Na23.75742.05312.0531
O32.05312.05311.6564
O42.05312.05311.6564

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 132.420 Na1 O4 Na2 132.420
O3 Na1 O4 47.580 O3 Na2 O4 47.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability