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

using model chemistry: B1B95/aug-cc-pVTZ

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 B1B95/aug-cc-pVTZ
 hartrees
Energy at 0K-234.849247
Energy at 298.15K 
HF Energy-234.849247
Nuclear repulsion energy22.612416
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 B1B95/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B1B95/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C∞v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.844      
2 O -0.844      


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 7.742 7.742
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.085 0.000 0.000
y 0.000 -12.010 0.000
z 0.000 0.000 -12.423
Traceless
 xyz
x 2.131 0.000 0.000
y 0.000 -0.756 0.000
z 0.000 0.000 -1.375
Polar
3z2-r2-2.751
x2-y21.925
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 24.618
(<r2>)1/2 4.962