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

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-610.409123
Energy at 298.15K-610.410937
HF Energy-609.666737
Nuclear repulsion energy111.212676
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 QCISD(T)/cc-pVTZ
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 3762 3569        
2 A 1199 1137        
3 A 961 912        
4 A 587 557        
5 A 403 383        
6 A 306 290        

Unscaled Zero Point Vibrational Energy (zpe) 3608.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3423.3 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 QCISD(T)/cc-pVTZ
ABC
1.13696 0.27161 0.22386

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.142 -0.450 0.018
O2 1.401 0.321 -0.119
O3 -1.293 0.552 -0.016
H4 1.547 0.661 0.777

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.73061.52672.1594
O21.73062.70620.9686
O31.52672.70622.9511
H42.15940.96862.9511

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 102.576 O2 Cl1 O3 112.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability