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

using model chemistry: HF/6-31+G**

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 HF/6-31+G**
 hartrees
Energy at 0K-236.651919
Energy at 298.15K-236.652300
HF Energy-236.651919
Nuclear repulsion energy23.723632
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 HF/6-31+G**
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 523 473 98.20      

Unscaled Zero Point Vibrational Energy (zpe) 261.5 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 236.5 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 HF/6-31+G**
B
0.46384

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.826
O2 0.000 0.000 -1.136

Atom - Atom Distances (Å)
  Na1 O2
Na11.9629
O21.9629

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.842      
2 O -0.842      


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 8.440 8.440
CHELPG        
AIM        
ESP 0.000 0.000 8.442 8.442


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.376 0.000 0.000
y 0.000 -11.376 0.000
z 0.000 0.000 -10.669
Traceless
 xyz
x -0.354 0.000 0.000
y 0.000 -0.354 0.000
z 0.000 0.000 0.707
Polar
3z2-r21.415
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.413 0.000 0.000
y 0.000 1.413 0.000
z 0.000 0.000 1.479


<r2> (average value of r2) Å2
<r2> 24.804
(<r2>)1/2 4.980