return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B97D3/3-21G

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 B97D3/3-21G
 hartrees
Energy at 0K-758.225324
Energy at 298.15K-758.226422
HF Energy-758.225324
Nuclear repulsion energy 
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 B97D3/3-21G
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 98 97 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 49.2 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 48.3 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 B97D3/3-21G
B
0.08775

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -2.309
K2 0.000 0.000 1.337

Atom - Atom Distances (Å)
  Na1 K2
Na13.6452
K23.6452

picture of Sodium Potassium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na -0.171      
2 K 0.171      


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 2.443 2.443
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.833 0.000 0.000
y 0.000 -33.833 0.000
z 0.000 0.000 -21.669
Traceless
 xyz
x -6.082 0.000 0.000
y 0.000 -6.082 0.000
z 0.000 0.000 12.164
Polar
3z2-r224.328
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 43.577 0.000 0.000
y 0.000 43.577 0.000
z 0.000 0.000 81.165


<r2> (average value of r2) Å2
<r2> 111.168
(<r2>)1/2 10.544