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 HClO3 (Chloric Acid)

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-685.577544
Energy at 298.15K 
HF Energy-684.507625
Nuclear repulsion energy195.183357
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)/cc-pVQZ
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' 3699 3587        
2 A' 1210 1173        
3 A' 1050 1018        
4 A' 632 613        
5 A' 533 517        
6 A' 424 411        
7 A" 1203 1167        
8 A" 411 398        
9 A" 149i 144i        

Unscaled Zero Point Vibrational Energy (zpe) 4507.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4370.7 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 CCSD(T)/cc-pVQZ
ABC
0.31176 0.27951 0.16984

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.357 0.121 0.000
O2 -0.204 -1.474 0.000
H3 -1.171 -1.367 0.000
O4 -0.204 0.694 1.206
O5 -0.204 0.694 -1.206

Atom - Atom Distances (Å)
  Cl1 O2 H3 O4 O5
Cl11.69052.13331.44811.4481
O21.69050.97282.48002.4800
H32.13330.97282.57612.5761
O41.44812.48002.57612.4115
O51.44812.48002.57612.4115

picture of Chloric Acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 H5 34.487 O2 Cl1 O3 26.364
O2 Cl1 O4 104.136 O3 Cl1 O4 89.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability