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: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-535.771398
Energy at 298.15K-535.767519
HF Energy-534.841967
Nuclear repulsion energy51.773293
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 HF/6-31G*
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' 4078 3843 112.61 65.87 0.29 0.45
2 A' 1423 1341 47.92 2.19 0.75 0.86
3 A' 854 804 2.97 35.83 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 3177.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2994.0 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=FULL/6-31G*
ABC
19.87497 0.49228 0.48038

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.037 1.113 0.000
H2 -0.918 1.329 0.000
Cl3 0.037 -0.602 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.97831.7149
H20.97832.1534
Cl31.71492.1534

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 105.125
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability