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All results from a given calculation for HOI (Hypoiodous acid)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-6963.139554
Energy at 298.15K 
HF Energy-6962.892832
Nuclear repulsion energy124.977031
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 CCD/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 A' 3435 3286 22.66      
2 A' 1144 1094 45.92      
3 A' 584 558 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 2581.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2468.8 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 CCD/3-21G*
ABC
19.35526 0.26343 0.25989

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.016 1.747 0.000
I2 0.016 -0.302 0.000
H3 -0.951 2.002 0.000

Atom - Atom Distances (Å)
  O1 I2 H3
O12.04880.9994
I22.04882.4979
H30.99942.4979

picture of Hypoiodous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
I2 O1 H3 104.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability