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All results from a given calculation for HOCl (hypochlorous acid)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-535.220762
Energy at 298.15K-535.221849
HF Energy-534.881891
Nuclear repulsion energy50.436062
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 MP2/6-311G*
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' 3789 3601 54.55 51.84 0.34 0.51
2 A' 1319 1253 49.86 5.41 0.73 0.85
3 A' 722 686 3.67 12.00 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 2914.8 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2769.9 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 MP2/6-311G*
ABC
20.70095 0.48992 0.47859

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.036 1.114 0.000
H2 -0.900 1.352 0.000
Cl3 0.036 -0.604 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.96561.7175
H20.96562.1678
Cl31.71752.1678

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 104.263
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability