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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.081583
HF Energy-0.081583
Nuclear repulsion energy37.484983
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 PM3
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 840 819 0.00 10.40 0.62 0.77
2 Ag 403 393 0.00 9.62 0.40 0.58
3 B1u 622 606 191.91 0.00 0.00 0.00
4 B2u 288 280 76.43 0.00 0.00 0.00
5 B3g 535 521 0.00 1.17 0.75 0.86
6 B3u 92 90 100.97 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1390.2 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 1354.1 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 PM3
ABC
0.82717 0.10453 0.09280

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.873
Na2 0.000 0.000 -1.873
O3 0.000 0.798 0.000
O4 0.000 -0.798 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.74562.03582.0358
Na23.74562.03582.0358
O32.03582.03581.5963
O42.03582.03581.5963

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 133.833 Na1 O4 Na2 133.833
O3 Na1 O4 46.167 O3 Na2 O4 46.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability