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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-473.828317
Energy at 298.15K 
HF Energy-473.378607
Nuclear repulsion energy124.326711
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 639 612 0.00 4.66 0.74 0.85
2 Ag 337 323 0.00 16.61 0.05 0.10
3 B1u 533 511 160.45 0.00 0.48 0.65
4 B2u 245 235 129.67 0.00 0.00 0.00
5 B3g 464 445 0.00 1.91 0.75 0.86
6 B3u 62 59 124.32 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1139.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1092.3 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 MP2/aug-cc-pVDZ
ABC
0.79348 0.09431 0.08429

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.972
Na2 0.000 0.000 -1.972
O3 0.000 0.815 0.000
O4 0.000 -0.815 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.94332.13342.1334
Na23.94332.13342.1334
O32.13342.13341.6299
O42.13342.13341.6299

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 135.087 Na1 O4 Na2 135.087
O3 Na1 O4 44.913 O3 Na2 O4 44.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability