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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-607.000320
Energy at 298.15K-607.002086
HF Energy-606.642282
Nuclear repulsion energy109.640262
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 CID/3-21G*
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 3535 3290 25.75      
2 A 1267 1179 57.48      
3 A 835 777 53.97      
4 A 647 602 53.81      
5 A 383 356 162.07      
6 A 286 266 25.44      

Unscaled Zero Point Vibrational Energy (zpe) 3476.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3234.9 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 CID/3-21G*
ABC
1.15770 0.26075 0.21668

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.130 -0.448 0.026
O2 1.421 0.307 -0.117
O3 -1.338 0.540 -0.026
H4 1.554 0.838 0.711

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.73051.56072.2270
O21.73052.76980.9934
O31.56072.76982.9989
H42.22700.99342.9989

picture of Chlorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 H4 106.527 O2 Cl1 O3 114.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability