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All results from a given calculation for NaK (Sodium Potassium)

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-758.157128
Energy at 298.15K-758.158250
HF Energy-758.157128
Nuclear repulsion energy31.517979
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 BLYP/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 112 112 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 56.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 55.9 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 BLYP/3-21G
B
0.09469

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -2.222
K2 0.000 0.000 1.287

Atom - Atom Distances (Å)
  Na1 K2
Na13.5090
K23.5090

picture of Sodium Potassium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na -0.174      
2 K 0.174      


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 2.354 2.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.535 0.000 0.000
y 0.000 -32.535 0.000
z 0.000 0.000 -22.308
Traceless
 xyz
x -5.114 0.000 0.000
y 0.000 -5.114 0.000
z 0.000 0.000 10.227
Polar
3z2-r220.455
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 37.435 0.000 0.000
y 0.000 37.435 0.000
z 0.000 0.000 69.799


<r2> (average value of r2) Å2
<r2> 103.975
(<r2>)1/2 10.197