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All results from a given calculation for K2 (Potassium diatomic)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-1187.571680
Energy at 298.15K-1187.573098
HF Energy-1187.571680
Nuclear repulsion energy54.985052
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 B3LYP/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 164 146 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 81.7 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 72.9 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 B3LYP/STO-3G
B
0.07169

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.737
K2 0.000 0.000 -1.737

Atom - Atom Distances (Å)
  K1 K2
K13.4743
K23.4743

picture of Potassium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.000      
2 K 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.468 0.000 0.000
y 0.000 -29.468 0.000
z 0.000 0.000 -22.738
Traceless
 xyz
x -3.365 0.000 0.000
y 0.000 -3.365 0.000
z 0.000 0.000 6.730
Polar
3z2-r213.461
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 7.747 0.000 0.000
y 0.000 7.747 0.000
z 0.000 0.000 31.125


<r2> (average value of r2) Å2
<r2> 131.674
(<r2>)1/2 11.475