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

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-372.841100
Energy at 298.15K 
HF Energy-372.096729
Nuclear repulsion energy63.299017
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/Def2TZVPP
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' 3803 3618 113.20 55.46 0.20 0.33
2 A' 1116 1062 37.20 1.71 0.71 0.83
3 A' 603 573 21.82 15.71 0.25 0.40

Unscaled Zero Point Vibrational Energy (zpe) 2760.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2626.7 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/Def2TZVPP
ABC
20.45855 0.28192 0.27808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.015 1.691 0.000
I2 0.015 -0.291 0.000
H3 -0.924 1.916 0.000

Atom - Atom Distances (Å)
  O1 I2 H3
O11.98190.9661
I21.98192.3989
H30.96612.3989

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 103.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability