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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-236.849469
Energy at 298.15K-236.849843
HF Energy-236.675775
Nuclear repulsion energy22.586065
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 510 487 45.20      

Unscaled Zero Point Vibrational Energy (zpe) 254.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 243.5 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
0.42042

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 0.868
O2 0.000 0.000 -1.194

Atom - Atom Distances (Å)
  Na1 O2
Na12.0618
O22.0618

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