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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-473.756707
Energy at 298.15K 
HF Energy-473.338635
Nuclear repulsion energy124.479183
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 MP2/6-31+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 655 616 0.00 3.78 0.63 0.77
2 Ag 333 313 0.00 12.75 0.11 0.19
3 B1u 524 493 156.80 0.00 0.20 0.33
4 B2u 236 222 131.78 0.00 0.00 0.00
5 B3g 463 436 0.00 2.80 0.75 0.86
6 B3u 66 62 128.19 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1138.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1071.1 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 MP2/6-31+G**
ABC
0.79783 0.09444 0.08444

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.970
Na2 0.000 0.000 -1.970
O3 0.000 0.813 0.000
O4 0.000 -0.813 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.94072.13142.1314
Na23.94072.13142.1314
O32.13142.13141.6254
O42.13142.13141.6254

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 135.170 Na1 O4 Na2 135.170
O3 Na1 O4 44.830 O3 Na2 O4 44.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability