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All results from a given calculation for HClO3 (Chloric Acid)

using model chemistry: CCSD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at CCSD/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pCVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD/cc-pCVTZ
 hartrees
Energy at 0K-685.452395
Energy at 298.15K 
HF Energy-684.498032
Nuclear repulsion energy197.889093
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/cc-pCVTZ
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 3760 3760 103.29      
2 A 1287 1287 200.34      
3 A 1240 1240 126.09      
4 A 1097 1097 61.12      
5 A 706 706 214.04      
6 A 576 576 29.44      
7 A 465 465 11.90      
8 A 411 411 14.21      
9 A 141 141 84.53      

Unscaled Zero Point Vibrational Energy (zpe) 4840.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4840.5 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/cc-pCVTZ
ABC
0.31978 0.28994 0.17465

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pCVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.159 0.022 -0.337
O2 1.372 -0.479 0.061
H3 1.578 0.043 0.851
O4 -0.206 1.337 0.240
O5 -1.025 -0.910 0.309

Atom - Atom Distances (Å)
  Cl1 O2 H3 O4 O5
Cl11.65942.10501.43761.4268
O21.65940.96912.41322.4474
H32.10500.96912.28772.8245
O41.43762.41322.28772.3928
O51.42682.44742.82452.3928

picture of Chloric Acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 H5 34.328 O2 Cl1 O3 26.622
O2 Cl1 O4 102.136 O3 Cl1 O4 77.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability