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

using model chemistry: CID/6-31G

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/6-31G
 hartrees
Energy at 0K-473.552891
Energy at 298.15K 
HF Energy-473.301385
Nuclear repulsion energy126.108195
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/6-31G
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 702 657 0.00      
2 Ag 364 341 0.00      
3 B1u 581 543 135.70      
4 B2u 269 252 110.81      
5 B3g 503 470 0.00      
6 B3u 71 67 142.14      

Unscaled Zero Point Vibrational Energy (zpe) 1245.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1164.6 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/6-31G
ABC
0.75145 0.10008 0.08832

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.914
Na2 0.000 0.000 -1.914
O3 0.000 0.837 0.000
O4 0.000 -0.837 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.82802.08922.0892
Na23.82802.08922.0892
O32.08922.08921.6748
O42.08922.08921.6748

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 132.739 Na1 O4 Na2 132.739
O3 Na1 O4 47.261 O3 Na2 O4 47.261
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability