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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-532.606027
Energy at 298.15K-532.607109
HF Energy-532.352706
Nuclear repulsion energy49.487282
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 CID/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' 3516 3272 18.71      
2 A' 1327 1235 47.91      
3 A' 713 663 0.78      

Unscaled Zero Point Vibrational Energy (zpe) 2777.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2584.8 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 CID/3-21G*
ABC
19.34859 0.47283 0.46155

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.037 1.135 0.000
H2 -0.930 1.363 0.000
Cl3 0.037 -0.614 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.99401.7493
H20.99402.2015
Cl31.74932.2015

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 103.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability