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

using model chemistry: mPW1PW91/aug-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 mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-237.445333
Energy at 298.15K-237.445687
HF Energy-237.445333
Nuclear repulsion energy22.530805
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 mPW1PW91/aug-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 483 463 48.42      

Unscaled Zero Point Vibrational Energy (zpe) 241.7 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 231.5 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 mPW1PW91/aug-cc-pVTZ
B
0.41837

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.870
O2 0.000 0.000 -1.197

Atom - Atom Distances (Å)
  Na1 O2
Na12.0668
O22.0668

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.833      
2 O -0.833      


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 8.152 8.152
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.141 0.000 0.000
y 0.000 -12.094 0.000
z 0.000 0.000 -12.516
Traceless
 xyz
x 2.164 0.000 0.000
y 0.000 -0.766 0.000
z 0.000 0.000 -1.398
Polar
3z2-r2-2.796
x2-y21.953
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.417 0.000 0.000
y 0.000 3.445 0.000
z 0.000 0.000 4.856


<r2> (average value of r2) Å2
<r2> 27.020
(<r2>)1/2 5.198