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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-473.879960
Energy at 298.15K 
HF Energy-473.345905
Nuclear repulsion energy127.624325
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/6-31G(2df,p)
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 666 626 0.00 4.07 0.74 0.85
2 Ag 358 336 0.00 13.87 0.10 0.18
3 B1u 544 511 152.45 0.00 0.31 0.47
4 B2u 271 255 103.20 0.00 0.00 0.00
5 B3g 499 469 0.00 0.95 0.75 0.86
6 B3u 67 63 107.04 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1202.2 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1129.9 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/6-31G(2df,p)
ABC
0.81891 0.10015 0.08924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.913
Na2 0.000 0.000 -1.913
O3 0.000 0.802 0.000
O4 0.000 -0.802 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.82672.07472.0747
Na23.82672.07472.0747
O32.07472.07471.6044
O42.07472.07471.6044

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 134.507 Na1 O4 Na2 134.507
O3 Na1 O4 45.493 O3 Na2 O4 45.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability