return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCl (hypochlorous acid)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-534.990176
Energy at 298.15K-534.991208
HF Energy-534.801358
Nuclear repulsion energy46.952497
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/SDD
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' 3532 3410 19.75 79.24 0.39 0.56
2 A' 1197 1156 54.18 9.64 0.73 0.84
3 A' 632 610 2.06 4.10 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 2680.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2587.5 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 MP2/SDD
ABC
19.24153 0.42086 0.41185

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.037 1.204 0.000
H2 -0.932 1.436 0.000
Cl3 0.037 -0.651 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.99701.8550
H20.99702.3012
Cl31.85502.3012

picture of hypochlorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 Cl3 103.455
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability