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

using model chemistry: CISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/cc-pVTZ
 hartrees
Energy at 0K-535.335825
Energy at 298.15K-535.336947
HF Energy-534.920479
Nuclear repulsion energy51.583516
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 CISD/cc-pVTZ
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' 3960 3682 91.47      
2 A' 1328 1235 43.58      
3 A' 808 751 7.50      

Unscaled Zero Point Vibrational Energy (zpe) 3047.6 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 2833.6 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 CISD/cc-pVTZ
ABC
20.98698 0.51391 0.50163

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.036 1.088 0.000
H2 -0.893 1.311 0.000
Cl3 0.036 -0.589 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.95531.6776
H20.95532.1150
Cl31.67762.1150

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 103.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability