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

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-474.027522
Energy at 298.15K 
HF Energy-473.424363
Nuclear repulsion energy129.347509
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=FULL/aug-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 706 672 0.00 2.59 0.27 0.42
2 Ag 351 334 0.00 14.67 0.02 0.05
3 B1u 557 530 137.21 0.00 0.33 0.50
4 B2u 274 260 123.79 0.00 0.00 0.00
5 B3g 521 495 0.00 1.17 0.75 0.86
6 B3u 66 62 123.87 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1237.3 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 1177.2 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=FULL/aug-cc-pVTZ
ABC
0.84856 0.10254 0.09148

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.891
Na2 0.000 0.000 -1.891
O3 0.000 0.788 0.000
O4 0.000 -0.788 0.000

Atom - Atom Distances (Å)
  Na1 Na2 O3 O4
Na13.78182.04852.0485
Na23.78182.04852.0485
O32.04852.04851.5761
O42.04852.04851.5761

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 134.752 Na1 O4 Na2 134.752
O3 Na1 O4 45.248 O3 Na2 O4 45.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability