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

using model chemistry: PBE1PBE/3-21G*

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 PBE1PBE/3-21G*
 hartrees
Energy at 0K-235.832582
Energy at 298.15K-235.832975
HF Energy-235.832582
Nuclear repulsion energy23.474674
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 PBE1PBE/3-21G*
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 540 518 13.77      

Unscaled Zero Point Vibrational Energy (zpe) 269.9 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 259.0 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 PBE1PBE/3-21G*
B
0.45416

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.835
O2 0.000 0.000 -1.148

Atom - Atom Distances (Å)
  Na1 O2
Na11.9837
O21.9837

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.414      
2 O -0.414      


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 6.145 6.145
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.823 0.000 0.000
y 0.000 -10.591 0.000
z 0.000 0.000 -12.662
Traceless
 xyz
x -1.197 0.000 0.000
y 0.000 2.152 0.000
z 0.000 0.000 -0.955
Polar
3z2-r2-1.910
x2-y2-2.232
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.586 0.000 0.000
y 0.000 2.853 0.000
z 0.000 0.000 7.889


<r2> (average value of r2) Å2
<r2> 25.737
(<r2>)1/2 5.073