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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-610.147648
Energy at 298.15K-610.149184
HF Energy-609.564948
Nuclear repulsion energy106.237859
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-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 3722 3547        
2 A 1095 1044        
3 A 856 816        
4 A 437 416        
5 A 353 336        
6 A 247 235        

Unscaled Zero Point Vibrational Energy (zpe) 3354.9 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3197.5 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-pVDZ
ABC
1.11483 0.23967 0.20098

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.160 -0.454 0.020
O2 1.507 0.314 -0.117
O3 -1.365 0.562 -0.022
H4 1.589 0.707 0.774

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.84021.57692.2307
O21.84022.88390.9777
O31.57692.88393.0625
H42.23070.97773.0625

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 100.142 O2 Cl1 O3 114.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability