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

using model chemistry: PBE1PBE/6-31+G**

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 PBE1PBE/6-31+G**
 hartrees
Energy at 0K-920.019158
Energy at 298.15K-920.019123
HF Energy-920.019158
Nuclear repulsion energy75.996791
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 PBE1PBE/6-31+G**
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 550 525 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 274.9 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 262.6 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 PBE1PBE/6-31+G**
B
0.23809

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

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
Cl12.0124
Cl22.0124

picture of Chlorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** 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 -25.519 0.000 0.000
y 0.000 -25.519 0.000
z 0.000 0.000 -22.700
Traceless
 xyz
x -1.410 0.000 0.000
y 0.000 -1.410 0.000
z 0.000 0.000 2.820
Polar
3z2-r25.639
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 2.120 0.000 0.000
y 0.000 2.120 0.000
z 0.000 0.000 5.042


<r2> (average value of r2) Å2
<r2> 49.773
(<r2>)1/2 7.055