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All results from a given calculation for HOClO (Chlorous acid)

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-46.435519
Energy at 298.15K-46.437397
HF Energy-46.435519
Nuclear repulsion energy41.326715
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 HF/CEP-121G*
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 4050 3659 116.69      
2 A 1398 1263 57.57      
3 A 841 760 94.22      
4 A 813 734 19.80      
5 A 416 376 119.31      
6 A 285 258 72.69      

Unscaled Zero Point Vibrational Energy (zpe) 3901.8 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 3524.9 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 HF/CEP-121G*
ABC
1.06743 0.29581 0.23569

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.109 -0.470 0.023
O2 1.326 0.334 -0.109
O3 -1.271 0.555 -0.025
H4 1.406 0.874 0.674

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.64981.54992.1266
O21.64982.60710.9547
O31.54992.60712.7843
H42.12660.95472.7843

picture of Chlorous acid state 1 conformation 1
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