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 ICl (Iodine monochloride)

using model chemistry: M06-2X/6-311G*

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 M06-2X/6-311G*
 hartrees
Energy at 0K-7380.099490
Energy at 298.15K-7380.097581
HF Energy-7380.099490
Nuclear repulsion energy202.273792
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 M06-2X/6-311G*
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 396 396 10.92      

Unscaled Zero Point Vibrational Energy (zpe) 197.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 197.9 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 M06-2X/6-311G*
B
0.11067

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
I1 0.000 0.000 0.572
Cl2 0.000 0.000 -1.785

Atom - Atom Distances (Å)
  I1 Cl2
I12.3571
Cl22.3571

picture of Iodine monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 I 0.169      
2 Cl -0.169      


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 1.529 1.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -41.849 0.000 0.000
y 0.000 -41.849 0.000
z 0.000 0.000 -38.637
Traceless
 xyz
x -1.606 0.000 0.000
y 0.000 -1.606 0.000
z 0.000 0.000 3.212
Polar
3z2-r26.424
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 3.099 0.000 0.000
y 0.000 3.099 0.000
z 0.000 0.000 8.484


<r2> (average value of r2) Å2
<r2> 96.985
(<r2>)1/2 9.848