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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-470.806620
Energy at 298.15K 
HF Energy-470.563367
Nuclear repulsion energy128.522007
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 795 740 0.00      
2 Ag 384 358 0.00      
3 B1u 610 568 104.02      
4 B2u 288 268 95.05      
5 B3g 541 504 0.00      
6 B3u 53 49 120.39      

Unscaled Zero Point Vibrational Energy (zpe) 1334.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1243.2 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
0.78091 0.10393 0.09172

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 1.878
Na2 0.000 0.000 -1.878
O3 0.000 0.821 0.000
O4 0.000 -0.821 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.75652.05002.0500
Na23.75652.05002.0500
O32.05002.05001.6429
O42.05002.05001.6429

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 132.754 Na1 O4 Na2 132.754
O3 Na1 O4 47.246 O3 Na2 O4 47.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability