return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-610.113838
Energy at 298.15K-610.115542
HF Energy-609.539335
Nuclear repulsion energy108.687717
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 CCSD(T)=FULL/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 3638 3532        
2 A 1206 1171        
3 A 941 914        
4 A 523 507        
5 A 396 385        
6 A 275 267        

Unscaled Zero Point Vibrational Energy (zpe) 3489.8 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3387.5 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 CCSD(T)=FULL/6-31G*
ABC
1.15898 0.25286 0.21166

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.147 -0.445 0.021
O2 1.454 0.310 -0.120
O3 -1.341 0.547 -0.021
H4 1.593 0.716 0.765

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.77631.55262.2206
O21.77632.80640.9829
O31.55262.80643.0420
H42.22060.98293.0420

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 103.405 O2 Cl1 O3 114.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability