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

using model chemistry: B3LYP/6-311G*

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 B3LYP/6-311G*
 hartrees
Energy at 0K-237.465491
Energy at 298.15K-237.465852
HF Energy-237.465491
Nuclear repulsion energy22.659936
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 B3LYP/6-311G*
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 497 480 25.17      

Unscaled Zero Point Vibrational Energy (zpe) 248.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 239.9 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 B3LYP/6-311G*
B
0.42318

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.865
O2 0.000 0.000 -1.190

Atom - Atom Distances (Å)
  Na1 O2
Na12.0551
O22.0551

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.576      
2 O -0.576      


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 7.048 7.048
CHELPG        
AIM        
ESP 0.000 0.000 6.976 6.976


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.213 0.000 0.000
y 0.000 -10.244 0.000
z 0.000 0.000 -12.418
Traceless
 xyz
x -0.882 0.000 0.000
y 0.000 2.071 0.000
z 0.000 0.000 -1.189
Polar
3z2-r2-2.378
x2-y2-1.968
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.482 0.000 0.000
y 0.000 2.139 0.000
z 0.000 0.000 6.265


<r2> (average value of r2) Å2
<r2> 26.821
(<r2>)1/2 5.179