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

using model chemistry: B2PLYP/6-31G(2df,p)

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 B2PLYP/6-31G(2df,p)
 hartrees
Energy at 0K-237.261483
Energy at 298.15K-237.261868
HF Energy-237.198111
Nuclear repulsion energy22.889183
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 B2PLYP/6-31G(2df,p)
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 527 503 25.95      

Unscaled Zero Point Vibrational Energy (zpe) 263.4 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 251.6 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 B2PLYP/6-31G(2df,p)
B
0.43178

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.857
O2 0.000 0.000 -1.178

Atom - Atom Distances (Å)
  Na1 O2
Na12.0345
O22.0345

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.513      
2 O -0.513      


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 7.300 7.300
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.285 0.000 0.000
y 0.000 -10.239 0.000
z 0.000 0.000 -11.398
Traceless
 xyz
x -1.466 0.000 0.000
y 0.000 1.602 0.000
z 0.000 0.000 -0.136
Polar
3z2-r2-0.271
x2-y2-2.045
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.358 0.000 0.000
y 0.000 2.286 0.000
z 0.000 0.000 4.674


<r2> (average value of r2) Å2
<r2> 26.233
(<r2>)1/2 5.122