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

using model chemistry: B2PLYP=FULL/3-21G

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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-235.809048
Energy at 298.15K-235.809410
HF Energy-235.773895
Nuclear repulsion energy22.934095
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 B2PLYP=FULL/3-21G
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 497 473 13.23      

Unscaled Zero Point Vibrational Energy (zpe) 248.4 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 236.5 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 B2PLYP=FULL/3-21G
B
0.43348

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.844
O2 0.000 0.000 -1.161

Atom - Atom Distances (Å)
  Na1 O2
Na12.0045
O22.0045

picture of sodium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability