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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-535.385957
Energy at 298.15K-535.387045
HF Energy-534.911291
Nuclear repulsion energy50.928839
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)/6-311+G(3df,2p)
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' 3813 3763        
2 A' 1267 1251        
3 A' 728 718        

Unscaled Zero Point Vibrational Energy (zpe) 2904.1 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 2866.0 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 CCSD(T)/6-311+G(3df,2p)
ABC
20.50771 0.50070 0.48877

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.036 1.103 0.000
H2 -0.903 1.323 0.000
Cl3 0.036 -0.597 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.96501.7000
H20.96502.1376
Cl31.70002.1376

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 103.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability