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All results from a given calculation for ICl (Iodine monochloride)

using model chemistry: MP2/LANL2DZ

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 MP2/LANL2DZ
 hartrees
Energy at 0K-25.898768
Energy at 298.15K-25.896782
HF Energy-25.838939
Nuclear repulsion energy10.304455
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 MP2/LANL2DZ
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 326 313 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 162.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 156.7 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 MP2/LANL2DZ
B
0.09711

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
I1 0.000 0.000 0.611
Cl2 0.000 0.000 -1.905

Atom - Atom Distances (Å)
  I1 Cl2
I12.5164
Cl22.5164

picture of Iodine monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability