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

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-535.324096
Energy at 298.15K-535.325168
HF Energy-534.900400
Nuclear repulsion energy50.074935
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 CCSD(T)=FULL/TZVP
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' 3795 3628        
2 A' 1213 1160        
3 A' 703 672        

Unscaled Zero Point Vibrational Energy (zpe) 2855.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2729.7 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 CCSD(T)=FULL/TZVP
ABC
20.15761 0.48263 0.47134

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.036 1.126 0.000
H2 -0.910 1.326 0.000
Cl3 0.036 -0.608 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.96781.7332
H20.96782.1531
Cl31.73322.1531

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 101.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability