return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-473.584923
Energy at 298.15K 
HF Energy-473.294877
Nuclear repulsion energy124.259642
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 MP2/6-31G
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 573 549 0.00 41.39 0.68 0.81
2 Ag 339 324 0.00 30.62 0.12 0.22
3 B1u 555 531 119.31 0.00 0.33 0.50
4 B2u 275 263 118.40 0.00 0.00 0.00
5 B3g 485 464 0.00 0.05 0.75 0.86
6 B3u 56 54 127.44 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1141.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1092.6 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 MP2/6-31G
ABC
0.68266 0.09966 0.08697

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.918
Na2 0.000 0.000 -1.918
O3 0.000 0.879 0.000
O4 0.000 -0.879 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.83602.10972.1097
Na23.83602.10972.1097
O32.10972.10971.7572
O42.10972.10971.7572

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 130.777 Na1 O4 Na2 130.777
O3 Na1 O4 49.223 O3 Na2 O4 49.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability