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

using model chemistry: ROHF/TZVP

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/TZVP
 hartrees
Energy at 0K-236.687047
Energy at 298.15K-236.687414
HF Energy-236.687047
Nuclear repulsion energy22.602873
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/TZVP
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 501 501 63.89      

Unscaled Zero Point Vibrational Energy (zpe) 250.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 250.7 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/TZVP
B
0.42105

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.867
O2 0.000 0.000 -1.193

Atom - Atom Distances (Å)
  Na1 O2
Na12.0603
O22.0603

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.886      
2 O -0.886      


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 9.020 9.020
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.506 0.000 0.000
y 0.000 -11.258 0.000
z 0.000 0.000 -13.027
Traceless
 xyz
x 2.636 0.000 0.000
y 0.000 0.009 0.000
z 0.000 0.000 -2.645
Polar
3z2-r2-5.290
x2-y21.751
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> 26.692
(<r2>)1/2 5.166