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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-610.097576
Energy at 298.15K-610.099371
HF Energy-609.557246
Nuclear repulsion energy110.307623
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 MP2/6-31+G**
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 3745 3523 68.67      
2 A 1157 1088 167.96      
3 A 1135 1068 34.28      
4 A 548 516 186.75      
5 A 403 379 158.59      
6 A 299 282 3.15      

Unscaled Zero Point Vibrational Energy (zpe) 3643.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 3427.1 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 MP2/6-31+G**
ABC
1.18495 0.26060 0.21786

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.156 -0.439 0.021
O2 1.440 0.298 -0.119
O3 -1.307 0.548 -0.021
H4 1.599 0.702 0.756

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.76391.51692.2189
O21.76392.76000.9768
O31.51692.76003.0119
H42.21890.97683.0119

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 104.419 O2 Cl1 O3 114.336
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability