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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-6962.982739
Energy at 298.15K 
HF Energy-6962.812610
Nuclear repulsion energy122.338552
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 QCISD/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' 3361 3258 11.23      
2 A' 1157 1121 34.30      
3 A' 504 488 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 2510.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2433.5 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 QCISD/3-21G
ABC
19.13497 0.25201 0.24874

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.016 1.787 0.000
I2 0.016 -0.308 0.000
H3 -0.956 2.040 0.000

Atom - Atom Distances (Å)
  O1 I2 H3
O12.09521.0043
I22.09522.5417
H31.00432.5417

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 104.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability