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All results from a given calculation for Cl2 (Chlorine diatomic)

using model chemistry: HSEh1PBE/6-31G*

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 HSEh1PBE/6-31G*
 hartrees
Energy at 0K-920.052156
Energy at 298.15K-920.052119
HF Energy-920.052156
Nuclear repulsion energy75.990195
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 HSEh1PBE/6-31G*
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 549 522 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 274.5 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 261.0 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 HSEh1PBE/6-31G*
B
0.23805

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 1.006
Cl2 0.000 0.000 -1.006

Atom - Atom Distances (Å)
  Cl1 Cl2
Cl12.0125
Cl22.0125

picture of Chlorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.000      
2 Cl 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 -25.329 0.000 0.000
y 0.000 -25.329 0.000
z 0.000 0.000 -22.456
Traceless
 xyz
x -1.436 0.000 0.000
y 0.000 -1.436 0.000
z 0.000 0.000 2.872
Polar
3z2-r25.744
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 1.586 0.000 0.000
y 0.000 1.586 0.000
z 0.000 0.000 4.847


<r2> (average value of r2) Å2
<r2> 49.649
(<r2>)1/2 7.046