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

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 1A
1 2 yes CS 1A'

Conformer 1 (C1)

Jump to S1C2
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-609.788399
Energy at 298.15K 
HF Energy-609.437113
Nuclear repulsion energy97.265029
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/6-31G
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-609.790482
Energy at 298.15K 
HF Energy-609.403836
Nuclear repulsion energy91.638163
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/6-31G
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.578 0.000
O2 -1.569 -0.993 0.000
O3 1.690 -0.013 0.000
H4 -0.962 -1.788 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl12.22101.79012.5546
O22.22103.40351.0001
O31.79013.40353.1915
H42.55461.00013.1915

picture of Chlorous acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 H4 97.668 O2 Cl1 O3 115.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability