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

using model chemistry: M06-2X/cc-pVTZ

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 M06-2X/cc-pVTZ
 hartrees
Energy at 0K-237.417798
Energy at 298.15K-237.418181
HF Energy-237.417798
Nuclear repulsion energy22.796021
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 M06-2X/cc-pVTZ
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 522 498 45.23      

Unscaled Zero Point Vibrational Energy (zpe) 260.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 249.2 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 M06-2X/cc-pVTZ
B
0.42828

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.860
O2 0.000 0.000 -1.183

Atom - Atom Distances (Å)
  Na1 O2
Na12.0428
O22.0428

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.554      
2 O -0.554      


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 8.149 8.149
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.078 0.000 0.000
y 0.000 -11.934 0.000
z 0.000 0.000 -11.931
Traceless
 xyz
x 1.854 0.000 0.000
y 0.000 -0.929 0.000
z 0.000 0.000 -0.925
Polar
3z2-r2-1.850
x2-y21.856
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.811 0.000 0.000
y 0.000 2.700 0.000
z 0.000 0.000 2.877


<r2> (average value of r2) Å2
<r2> 26.394
(<r2>)1/2 5.138