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

using model chemistry: PBEPBE/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 PBEPBE/3-21G*
 hartrees
Energy at 0K-235.810928
Energy at 298.15K-235.811299
HF Energy-235.810928
Nuclear repulsion energy23.237367
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 PBEPBE/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 510 487 8.46      

Unscaled Zero Point Vibrational Energy (zpe) 255.2 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 243.4 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 PBEPBE/3-21G*
B
0.44502

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.844
O2 0.000 0.000 -1.160

Atom - Atom Distances (Å)
  Na1 O2
Na12.0040
O22.0040

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.328      
2 O -0.328      


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 5.115 5.115
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.704 0.000 0.000
y 0.000 -11.216 0.000
z 0.000 0.000 -13.602
Traceless
 xyz
x -1.295 0.000 0.000
y 0.000 2.437 0.000
z 0.000 0.000 -1.142
Polar
3z2-r2-2.283
x2-y2-2.488
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.265 0.000 0.000
y 0.000 3.994 0.000
z 0.000 0.000 10.339


<r2> (average value of r2) Å2
<r2> 26.620
(<r2>)1/2 5.160