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

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-237.390290
Energy at 298.15K-237.390680
HF Energy-237.390290
Nuclear repulsion energy22.914033
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 M06-2X/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 533 533 42.99      

Unscaled Zero Point Vibrational Energy (zpe) 266.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 266.3 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 M06-2X/6-311G**
B
0.43272

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.856
O2 0.000 0.000 -1.177

Atom - Atom Distances (Å)
  Na1 O2
Na12.0323
O22.0323

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.639      
2 O -0.639      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 7.764 7.764
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.706 0.000 0.000
y 0.000 -9.898 0.000
z 0.000 0.000 -12.057
Traceless
 xyz
x -0.728 0.000 0.000
y 0.000 1.984 0.000
z 0.000 0.000 -1.255
Polar
3z2-r2-2.511
x2-y2-1.808
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.454 0.000 0.000
y 0.000 1.428 0.000
z 0.000 0.000 3.217


<r2> (average value of r2) Å2
<r2> 26.137
(<r2>)1/2 5.112