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 HClO4 (perchloric acid)

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-760.495945
Energy at 298.15K 
HF Energy-759.287557
Nuclear repulsion energy293.202956
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 QCISD/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.138 0.010 0.000
O2 -0.476 1.388 0.000
O3 1.498 0.086 0.000
O4 -0.476 -0.695 1.195
O5 -0.476 -0.695 -1.195
H6 1.795 -0.838 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.41881.63821.42791.42792.1109
O21.41882.36542.40142.40143.1804
O31.63822.36542.43672.43670.9706
O41.42792.40142.43672.38912.5703
O51.42792.40142.43672.38912.5703
H62.11093.18040.97062.57032.5703

picture of perchloric acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O3 H6 105.130 O2 Cl1 O3 101.145
O2 Cl1 O4 115.036 O2 Cl1 O5 115.036
O3 Cl1 O4 105.048 O3 Cl1 O5 105.048
O4 Cl1 O5 113.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability