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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-473.962626
Energy at 298.15K 
HF Energy-473.416864
Nuclear repulsion energy125.100739
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)/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 626 594        
2 Ag 344 326        
3 B1u 540 512        
4 B2u 249 236        
5 B3g 473 449        
6 B3u 62 59        

Unscaled Zero Point Vibrational Energy (zpe) 1146.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1087.9 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)/cc-pVTZ
ABC
0.80101 0.09561 0.08541

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.958
Na2 0.000 0.000 -1.958
O3 0.000 0.811 0.000
O4 0.000 -0.811 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.91652.11962.1196
Na23.91652.11962.1196
O32.11962.11961.6222
O42.11962.11961.6222

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 135.002 Na1 O4 Na2 135.002
O3 Na1 O4 44.998 O3 Na2 O4 44.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability