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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-685.248874
Energy at 298.15K-685.251216
HF Energy-684.389177
Nuclear repulsion energy185.916736
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 MP4/TZVP
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' 3678 3542        
2 A' 1106 1065        
3 A' 1022 984        
4 A' 515 496        
5 A' 437 421        
6 A' 290 279        
7 A" 1186 1142        
8 A" 334 322        
9 A" 165 159        

Unscaled Zero Point Vibrational Energy (zpe) 4366.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 4204.2 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 MP4/TZVP
ABC
0.29219 0.24195 0.15145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.371 0.155 0.000
O2 -0.213 -1.606 0.000
H3 -1.182 -1.472 0.000
O4 -0.213 0.731 1.246
O5 -0.213 0.731 -1.246

Atom - Atom Distances (Å)
  Cl1 O2 H3 O4 O5
Cl11.85462.24891.49171.4917
O21.85460.97782.64792.6479
H32.24890.97782.71002.7100
O41.49172.64792.71002.4920
O51.49172.64792.71002.4920

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 33.123 O2 Cl1 O3 25.310
O2 Cl1 O4 104.083 O3 Cl1 O4 90.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability