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

using model chemistry: B2PLYP/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 B2PLYP/6-311G**
 hartrees
Energy at 0K-237.260543
Energy at 298.15K-237.260948
HF Energy-237.205549
Nuclear repulsion energy23.993931
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 B2PLYP/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 555 555 54.07      

Unscaled Zero Point Vibrational Energy (zpe) 277.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 277.6 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 B2PLYP/6-311G**
B
0.47447

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.817
O2 0.000 0.000 -1.124

Atom - Atom Distances (Å)
  Na1 O2
Na11.9408
O21.9408

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.669      
2 O -0.669      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.023 0.000 0.000
y 0.000 2.023 0.000
z 0.000 0.000 2.563


<r2> (average value of r2) Å2
<r2> 24.331
(<r2>)1/2 4.933