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

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**
 hartrees
Energy at 0K-237.354319
Energy at 298.15K-237.354674
HF Energy-237.354319
Nuclear repulsion energy22.756158
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 B3PW91/6-31G**
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 489 468 25.79      

Unscaled Zero Point Vibrational Energy (zpe) 244.2 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 234.1 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 B3PW91/6-31G**
B
0.42678

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.862
O2 0.000 0.000 -1.185

Atom - Atom Distances (Å)
  Na1 O2
Na12.0464
O22.0464

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.569      
2 O -0.569      


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 7.137 7.137
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.207 0.000 0.000
y 0.000 -12.238 0.000
z 0.000 0.000 -12.176
Traceless
 xyz
x 2.000 0.000 0.000
y 0.000 -1.046 0.000
z 0.000 0.000 -0.954
Polar
3z2-r2-1.907
x2-y22.030
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.304 0.000 0.000
y 0.000 3.811 0.000
z 0.000 0.000 6.255


<r2> (average value of r2) Å2
<r2> 26.603
(<r2>)1/2 5.158