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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-535.183712
Energy at 298.15K-535.184787
HF Energy-534.839132
Nuclear repulsion energy49.948476
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 QCISD(T)/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' 3683 3533        
2 A' 1318 1264        
3 A' 702 673        

Unscaled Zero Point Vibrational Energy (zpe) 2851.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2735.2 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 QCISD(T)/6-31G*
ABC
19.76356 0.48119 0.46975

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.037 1.126 0.000
H2 -0.920 1.336 0.000
Cl3 0.037 -0.609 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.97941.7352
H20.97942.1676
Cl31.73522.1676

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 102.381
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability