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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-236.681390
Energy at 298.15K-236.681776
HF Energy-236.681390
Nuclear repulsion energy23.870056
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/6-311+G(3df,2p)
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 528 479 94.22      

Unscaled Zero Point Vibrational Energy (zpe) 263.8 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 239.7 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/6-311+G(3df,2p)
B
0.46958

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.821
O2 0.000 0.000 -1.129

Atom - Atom Distances (Å)
  Na1 O2
Na11.9509
O21.9509

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.884      
2 O -0.884      


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 8.212 8.212
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.346 0.000 0.000
y 0.000 -11.346 0.000
z 0.000 0.000 -10.449
Traceless
 xyz
x -0.448 0.000 0.000
y 0.000 -0.448 0.000
z 0.000 0.000 0.897
Polar
3z2-r21.793
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 1.991 0.000 0.000
y 0.000 1.991 0.000
z 0.000 0.000 1.592


<r2> (average value of r2) Å2
<r2> 24.527
(<r2>)1/2 4.952