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

using model chemistry: MP2=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-474.048276
Energy at 298.15K 
HF Energy-473.421657
Nuclear repulsion energy132.261313
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/daug-cc-pVTZ
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 702 702 0.00 1.69 0.56 0.72
2 Ag 371 371 0.00 12.92 0.01 0.02
3 B1u 614 614 129.89 0.00 0.34 0.50
4 B2u 262 262 121.29 0.00 0.00 0.00
5 B3g 527 527 0.00 0.78 0.75 0.86
6 B3u 41 41 124.89 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1258.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1258.4 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/daug-cc-pVTZ
ABC
0.84635 0.10911 0.09665

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.833
Na2 0.000 0.000 -1.833
O3 0.000 0.789 0.000
O4 0.000 -0.789 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.66621.99571.9957
Na23.66621.99571.9957
O31.99571.99571.5781
O41.99571.99571.5781

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 133.420 Na1 O4 Na2 133.420
O3 Na1 O4 46.580 O3 Na2 O4 46.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability