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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-236.846574
Energy at 298.15K-236.846980
HF Energy-236.667252
Nuclear repulsion energy23.861343
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 CCSD(T)/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 559 538        

Unscaled Zero Point Vibrational Energy (zpe) 279.4 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 268.9 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 CCSD(T)/6-311G*
B
0.46913

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.822
O2 0.000 0.000 -1.130

Atom - Atom Distances (Å)
  Na1 O2
Na11.9518
O21.9518

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability