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

using model chemistry: QCISD(TQ)/aug-cc-pVQZ

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 QCISD(TQ)/aug-cc-pVQZ
 hartrees
Energy at 0K-236.953453
Energy at 298.15K-236.953799
HF Energy-236.708017
Nuclear repulsion energy22.237418
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 QCISD(TQ)/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 476 476        

Unscaled Zero Point Vibrational Energy (zpe) 237.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 237.9 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 QCISD(TQ)/aug-cc-pVQZ
B
0.40763

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.882
O2 0.000 0.000 -1.212

Atom - Atom Distances (Å)
  Na1 O2
Na12.0939
O22.0939

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