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

using model chemistry: B3PW91/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 B3PW91/STO-3G
 hartrees
Energy at 0K-1187.471988
Energy at 298.15K-1187.473412
HF Energy-1187.471988
Nuclear repulsion energy55.107935
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 B3PW91/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 168 149 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 84.1 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 74.4 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 B3PW91/STO-3G
B
0.07201

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.733
K2 0.000 0.000 -1.733

Atom - Atom Distances (Å)
  K1 K2
K13.4665
K23.4665

picture of Potassium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/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 -29.396 0.000 0.000
y 0.000 -29.396 0.000
z 0.000 0.000 -21.816
Traceless
 xyz
x -3.790 0.000 0.000
y 0.000 -3.790 0.000
z 0.000 0.000 7.580
Polar
3z2-r215.159
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 8.212 0.000 0.000
y 0.000 8.212 0.000
z 0.000 0.000 33.412


<r2> (average value of r2) Å2
<r2> 130.942
(<r2>)1/2 11.443