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

using model chemistry: ROMP2/cc-pCVTZ

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 ROMP2/cc-pCVTZ
 hartrees
Energy at 0K-236.912480
Energy at 298.15K-236.912844
HF Energy-236.696449
Nuclear repulsion energy22.466609
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 ROMP2/cc-pCVTZ
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 495 495        

Unscaled Zero Point Vibrational Energy (zpe) 247.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 247.2 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 ROMP2/cc-pCVTZ
B
0.41608

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.873
O2 0.000 0.000 -1.200

Atom - Atom Distances (Å)
  Na1 O2
Na12.0725
O22.0725

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.676      
2 O -0.676      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 26.793
(<r2>)1/2 5.176