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

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-474.111830
Energy at 298.15K 
HF Energy-473.376085
Nuclear repulsion energy126.474138
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 MP2=FULL/6-311G**
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 614 583 0.00 9.31 0.48 0.65
2 Ag 356 338 0.00 20.26 0.15 0.27
3 B1u 566 537 135.55 0.00 0.43 0.60
4 B2u 269 255 107.25 0.00 0.00 0.00
5 B3g 502 476 0.00 0.53 0.75 0.86
6 B3u 48 46 115.23 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1177.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1116.9 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 MP2=FULL/6-311G**
ABC
0.79623 0.09872 0.08783

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

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 0.814 0.000
O4 0.000 -0.814 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.85432.09182.0918
Na23.85432.09182.0918
O32.09182.09181.6271
O42.09182.09181.6271

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 134.227 Na1 O4 Na2 134.227
O3 Na1 O4 45.773 O3 Na2 O4 45.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability