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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-610.076099
Energy at 298.15K-610.077942
HF Energy-609.548141
Nuclear repulsion energy110.583199
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 MP2/6-31G**
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 3765 3526 51.87      
2 A 1184 1109 111.93      
3 A 1166 1092 57.18      
4 A 578 542 151.93      
5 A 423 396 145.90      
6 A 304 284 2.56      

Unscaled Zero Point Vibrational Energy (zpe) 3710.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3474.5 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 MP2/6-31G**
ABC
1.22967 0.25910 0.21829

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.151 -0.431 0.021
O2 1.440 0.297 -0.119
O3 -1.318 0.534 -0.020
H4 1.592 0.690 0.760

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.75551.51432.2007
O21.75552.76950.9750
O31.51432.76953.0168
H42.20070.97503.0168

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 103.703 O2 Cl1 O3 115.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability