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

using model chemistry: wB97X-D/3-21G*

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 wB97X-D/3-21G*
 hartrees
Energy at 0K-235.988169
Energy at 298.15K-235.988617
HF Energy-235.988169
Nuclear repulsion energy24.869724
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 wB97X-D/3-21G*
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 630 597 32.23      

Unscaled Zero Point Vibrational Energy (zpe) 314.8 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 298.3 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 wB97X-D/3-21G*
B
0.50974

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.769
O2 0.000 0.000 -1.057

Atom - Atom Distances (Å)
  Na1 O2
Na11.8254
O21.8254

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability