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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-473.691638
Energy at 298.15K 
HF Energy-473.329693
Nuclear repulsion energy127.721164
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
(Å4/u)
Dep P Dep U
1 Ag 792 731 0.00      
2 Ag 376 348 0.00      
3 B1u 584 540 166.91      
4 B2u 264 244 103.30      
5 B3g 515 476 0.00      
6 B3u 48 44 121.38      

Unscaled Zero Point Vibrational Energy (zpe) 1289.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1191.1 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 CID/6-31G*
ABC
0.85573 0.09874 0.08853

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 1.927
Na2 0.000 0.000 -1.927
O3 0.000 0.785 0.000
O4 0.000 -0.785 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.85392.08062.0806
Na23.85392.08062.0806
O32.08062.08061.5695
O42.08062.08061.5695

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 135.683 Na1 O4 Na2 135.683
O3 Na1 O4 44.317 O3 Na2 O4 44.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability