return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-372.940821
Energy at 298.15K 
HF Energy-372.096914
Nuclear repulsion energy63.220354
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 CCSD(T)=FULL/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' 3825 3825        
2 A' 1117 1117        
3 A' 585 585        

Unscaled Zero Point Vibrational Energy (zpe) 2763.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2763.8 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 CCSD(T)=FULL/Def2TZVPP
ABC
20.73293 0.28098 0.27722

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.015 1.693 0.000
I2 0.015 -0.292 0.000
H3 -0.918 1.928 0.000

Atom - Atom Distances (Å)
  O1 I2 H3
O11.98450.9627
I21.98452.4082
H30.96272.4082

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 104.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability