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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-610.583462
Energy at 298.15K-610.585394
HF Energy-609.694867
Nuclear repulsion energy113.724566
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=FULL/aug-cc-pVQZ
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 3740 3577 87.99      
2 A 1191 1139 65.72      
3 A 1148 1098 113.92      
4 A 638 611 156.07      
5 A 430 412 104.70      
6 A 339 324 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 3743.2 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 3580.0 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=FULL/aug-cc-pVQZ
ABC
1.19426 0.28382 0.23437

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.142 -0.438 0.017
O2 1.369 0.312 -0.120
O3 -1.262 0.540 -0.014
H4 1.555 0.633 0.775

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.69201.48802.1450
O21.69202.64320.9688
O31.48802.64322.9277
H42.14500.96882.9277

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 104.120 O2 Cl1 O3 112.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability