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

using model chemistry: B1B95/3-21G*

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 B1B95/3-21G*
 hartrees
Energy at 0K-7349.561253
Energy at 298.15K-7349.559341
HF Energy-7349.561253
Nuclear repulsion energy202.275840
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 B1B95/3-21G*
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 394 376 8.29      

Unscaled Zero Point Vibrational Energy (zpe) 196.8 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 187.9 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 B1B95/3-21G*
B
0.11068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

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
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