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

using model chemistry: ROHF/6-31G**

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 ROHF/6-31G**
 hartrees
Energy at 0K-236.645995
Energy at 298.15K-236.646377
HF Energy-236.645995
Nuclear repulsion energy22.919525
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 ROHF/6-31G**
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 525 448 58.45      

Unscaled Zero Point Vibrational Energy (zpe) 262.3 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 224.1 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 ROHF/6-31G**
B
0.43293

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.855
O2 0.000 0.000 -1.176

Atom - Atom Distances (Å)
  Na1 O2
Na12.0318
O22.0318

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.709      
2 O -0.709      


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 8.284 8.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.146 0.000 0.000
y 0.000 -9.463 0.000
z 0.000 0.000 -11.853
Traceless
 xyz
x -0.488 0.000 0.000
y 0.000 2.036 0.000
z 0.000 0.000 -1.548
Polar
3z2-r2-3.096
x2-y2-1.682
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 25.876
(<r2>)1/2 5.087