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

using model chemistry: CCSD=FULL/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=FULL/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pCVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD=FULL/cc-pCVTZ
 hartrees
Energy at 0K-685.947483
Energy at 298.15K 
HF Energy-684.498550
Nuclear repulsion energy198.207612
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=FULL/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 3765 3765 104.73      
2 A 1290 1290 208.35      
3 A 1242 1242 121.82      
4 A 1101 1101 60.26      
5 A 709 709 216.63      
6 A 578 578 29.68      
7 A 467 467 12.06      
8 A 414 414 14.57      
9 A 141 141 84.89      

Unscaled Zero Point Vibrational Energy (zpe) 4853.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4853.6 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=FULL/cc-pCVTZ
ABC
0.32079 0.29090 0.17524

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.159 0.022 -0.337
O2 1.370 -0.477 0.061
H3 1.576 0.041 0.853
O4 -0.208 1.335 0.240
O5 -1.022 -0.910 0.308

Atom - Atom Distances (Å)
  Cl1 O2 H3 O4 O5
Cl11.65622.10321.43541.4247
O21.65620.96842.40912.4433
H32.10320.96842.28692.8195
O41.43542.40912.28692.3889
O51.42472.44332.81952.3889

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 34.333 O2 Cl1 O3 26.610
O2 Cl1 O4 102.151 O3 Cl1 O4 78.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability