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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-470.852774
Energy at 298.15K 
HF Energy-470.601484
Nuclear repulsion energy129.207936
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/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 792 737 0.00      
2 Ag 395 368 0.00      
3 B1u 619 576 143.38      
4 B2u 304 283 84.89      
5 B3g 552 514 0.00      
6 B3u 59 55 111.05      

Unscaled Zero Point Vibrational Energy (zpe) 1360.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1265.9 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/3-21G*
ABC
0.77734 0.10565 0.09301

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.863
Na2 0.000 0.000 -1.863
O3 0.000 0.823 0.000
O4 0.000 -0.823 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.72582.03672.0367
Na23.72582.03672.0367
O32.03672.03671.6467
O42.03672.03671.6467

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 132.311 Na1 O4 Na2 132.311
O3 Na1 O4 47.689 O3 Na2 O4 47.689
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability