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

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-473.854168
Energy at 298.15K 
HF Energy-473.399644
Nuclear repulsion energy125.026304
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 QCISD(T)/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 576 555        
2 Ag 337 325        
3 B1u 544 524        
4 B2u 253 244        
5 B3g 478 460        
6 B3u 60 57        

Unscaled Zero Point Vibrational Energy (zpe) 1123.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1082.3 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 QCISD(T)/TZVP
ABC
0.77190 0.09677 0.08599

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 0.826 0.000
O4 0.000 -0.826 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.89292.11452.1145
Na23.89292.11452.1145
O32.11452.11451.6525
O42.11452.11451.6525

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 133.998 Na1 O4 Na2 133.998
O3 Na1 O4 46.002 O3 Na2 O4 46.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability