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

using model chemistry: BLYP/6-31+G**

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 BLYP/6-31+G**
 hartrees
Energy at 0K-237.416040
Energy at 298.15K-237.416396
HF Energy-237.416040
Nuclear repulsion energy23.515582
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 BLYP/6-31+G**
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 488 486 73.60      

Unscaled Zero Point Vibrational Energy (zpe) 244.1 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 242.8 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 BLYP/6-31+G**
B
0.45574

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.834
O2 0.000 0.000 -1.146

Atom - Atom Distances (Å)
  Na1 O2
Na11.9803
O21.9803

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 BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.772      
2 O -0.772      


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 7.929 7.929
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.477 0.000 0.000
y 0.000 -12.477 0.000
z 0.000 0.000 -10.939
Traceless
 xyz
x -0.769 0.000 0.000
y 0.000 -0.769 0.000
z 0.000 0.000 1.538
Polar
3z2-r23.077
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 2.583 0.000 0.000
y 0.000 2.583 0.000
z 0.000 0.000 3.302


<r2> (average value of r2) Å2
<r2> 25.636
(<r2>)1/2 5.063