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

using model chemistry: CCSD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD/cc-pVTZ
 hartrees
Energy at 0K-473.936913
Energy at 298.15K 
HF Energy-473.419890
Nuclear repulsion energy125.942572
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 CCSD/cc-pVTZ
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 720 678 0.00      
2 Ag 355 334 0.00      
3 B1u 550 518 169.25      
4 B2u 248 233 108.64      
5 B3g 482 454 0.00      
6 B3u 67 63 119.58      

Unscaled Zero Point Vibrational Energy (zpe) 1210.8 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1139.7 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 CCSD/cc-pVTZ
ABC
0.84268 0.09557 0.08583

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.959
Na2 0.000 0.000 -1.959
O3 0.000 0.791 0.000
O4 0.000 -0.791 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.91742.11232.1123
Na23.91742.11232.1123
O32.11232.11231.5816
O42.11232.11231.5816

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 136.029 Na1 O4 Na2 136.029
O3 Na1 O4 43.971 O3 Na2 O4 43.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability