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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-610.238786
Energy at 298.15K-610.240471
HF Energy-609.602483
Nuclear repulsion energy107.806017
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 CCSD(T)=FULL/aug-cc-pVDZ
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 3702 3595        
2 A 1153 1120        
3 A 907 880        
4 A 513 499        
5 A 371 360        
6 A 280 272        

Unscaled Zero Point Vibrational Energy (zpe) 3462.8 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 3363.0 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
1.07454 0.25394 0.20956

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.151 -0.463 0.017
O2 1.453 0.332 -0.119
O3 -1.333 0.571 -0.015
H4 1.599 0.654 0.791

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.79491.57072.2150
O21.79492.79840.9764
O31.57072.79843.0417
H42.21500.97643.0417

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 102.037 O2 Cl1 O3 112.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability