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

using model chemistry: MP3=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-534.976640
Energy at 298.15K-534.977689
HF Energy-534.789935
Nuclear repulsion energy47.200438
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 MP3=FULL/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' 3617 3617 31.01      
2 A' 1251 1251 55.00      
3 A' 651 651 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 2759.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2759.6 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 MP3=FULL/6-31G
ABC
19.67647 0.42458 0.41562

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.037 1.199 0.000
H2 -0.922 1.422 0.000
Cl3 0.037 -0.648 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.98421.8474
H20.98422.2816
Cl31.84742.2816

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 103.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability