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

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-610.188612
Energy at 298.15K-610.190343
HF Energy-609.605934
Nuclear repulsion energy109.662596
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/6-311G**
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 3824 3649 65.91      
2 A 1161 1108 41.23      
3 A 862 822 46.92      
4 A 559 534 62.58      
5 A 396 378 144.98      
6 A 283 270 5.31      

Unscaled Zero Point Vibrational Energy (zpe) 3542.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3379.7 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/6-311G**
ABC
1.10962 0.26366 0.21709

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.142 -0.457 0.021
O2 1.425 0.318 -0.116
O3 -1.314 0.559 -0.022
H4 1.530 0.748 0.743

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.75401.55142.1842
O21.75402.75180.9658
O31.55142.75182.9518
H42.18420.96582.9518

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 102.981 O2 Cl1 O3 112.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability