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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-473.772582
Energy at 298.15K 
HF Energy-473.340400
Nuclear repulsion energy126.334780
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/6-31+G**
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 663 623 0.00 2.48 0.61 0.76
2 Ag 326 306 0.00 9.92 0.10 0.19
3 B1u 522 490 146.20 0.00 0.25 0.39
4 B2u 217 204 130.71 0.00 0.00 0.00
5 B3g 460 432 0.00 2.43 0.75 0.86
6 B3u 50 47 128.68 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1119.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1051.0 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/6-31+G**
ABC
0.80540 0.09800 0.08737

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.934
Na2 0.000 0.000 -1.934
O3 0.000 0.809 0.000
O4 0.000 -0.809 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.86842.09652.0965
Na23.86842.09652.0965
O32.09652.09651.6178
O42.09652.09651.6178

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 134.610 Na1 O4 Na2 134.610
O3 Na1 O4 45.390 O3 Na2 O4 45.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability