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

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-473.918978
Energy at 298.15K 
HF Energy-473.399908
Nuclear repulsion energy126.360301
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/6-311+G(3df,2p)
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 718 677 0.00      
2 Ag 354 334 0.00      
3 B1u 555 523 176.39      
4 B2u 243 230 117.36      
5 B3g 479 451 0.00      
6 B3u 64 60 121.99      

Unscaled Zero Point Vibrational Energy (zpe) 1206.1 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1137.5 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/6-311+G(3df,2p)
ABC
0.85053 0.09611 0.08635

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.953
Na2 0.000 0.000 -1.953
O3 0.000 0.787 0.000
O4 0.000 -0.787 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.90632.10582.1058
Na23.90632.10582.1058
O32.10582.10581.5743
O42.10582.10581.5743

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 136.101 Na1 O4 Na2 136.101
O3 Na1 O4 43.899 O3 Na2 O4 43.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability