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All results from a given calculation for NaO (sodium monoxide)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-236.840660
Energy at 298.15K-236.841069
HF Energy-236.667274
Nuclear repulsion energy23.912955
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 CCD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 564 539 71.85      

Unscaled Zero Point Vibrational Energy (zpe) 281.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 269.3 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 CCD/6-311G*
B
0.47127

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.820
O2 0.000 0.000 -1.127

Atom - Atom Distances (Å)
  Na1 O2
Na11.9474
O21.9474

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability