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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-474.023845
Energy at 298.15K 
HF Energy-473.402707
Nuclear repulsion energy125.808659
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/TZVP
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 655 624 0.00 5.18 0.58 0.73
2 Ag 344 328 0.00 17.97 0.20 0.34
3 B1u 541 515 133.68 0.00 0.00 0.00
4 B2u 256 244 131.83 0.00 0.00 0.00
5 B3g 486 463 0.00 1.08 0.75 0.86
6 B3u 77 74 140.63 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1179.4 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1123.6 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/TZVP
ABC
0.80722 0.09681 0.08644

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.946
Na2 0.000 0.000 -1.946
O3 0.000 0.808 0.000
O4 0.000 -0.808 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.89222.10712.1071
Na23.89222.10712.1071
O32.10712.10711.6159
O42.10712.10711.6159

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 134.906 Na1 O4 Na2 134.906
O3 Na1 O4 45.094 O3 Na2 O4 45.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability