return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOClO (Chlorous acid)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at G2
 hartrees
Energy at 0K-610.445863
Energy at 298.15K-610.441096
HF Energy-609.548806
Nuclear repulsion energy114.206981
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 HF/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 4022 3790 133.50      
2 A 1407 1325 63.09      
3 A 866 816 92.19      
4 A 832 784 35.61      
5 A 427 402 132.14      
6 A 297 280 62.56      

Unscaled Zero Point Vibrational Energy (zpe) 3925.2 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3698.3 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 MP2=FULL/6-31G*
ABC
1.22950 0.25952 0.21863

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.151 -0.431 0.022
O2 1.438 0.295 -0.120
O3 -1.316 0.534 -0.021
H4 1.597 0.697 0.762

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.75351.51332.2092
O21.75352.76670.9828
O31.51332.76673.0216
H42.20920.98283.0216

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 106.828 O2 Cl1 O3 110.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability