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All results from a given calculation for HClO4 (perchloric acid)

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-759.995592
Energy at 298.15K-759.999347
HF Energy-759.046544
Nuclear repulsion energy285.260599
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)/6-31G*
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' 3613 3476        
2 A' 1319 1269        
3 A' 1183 1138        
4 A' 976 939        
5 A' 692 665        
6 A' 523 503        
7 A' 498 479        
8 A' 365 351        
9 A" 1188 1143        
10 A" 530 510        
11 A" 377 363        
12 A" 167 161        

Unscaled Zero Point Vibrational Energy (zpe) 5714.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5497.8 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)/6-31G*
ABC
0.17263 0.16519 0.16263

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.148 0.010 0.000
O2 -0.488 1.425 0.000
O3 1.548 0.093 0.000
O4 -0.488 -0.717 1.225
O5 -0.488 -0.717 -1.225
H6 1.842 -0.848 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.45441.69761.46501.46502.1672
O21.45442.43242.46732.46733.2549
O31.69762.43242.51042.51040.9865
O41.46502.46732.51042.45052.6356
O51.46502.46732.51042.45052.6356
H62.16723.25490.98652.63562.6356

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 104.549 O2 Cl1 O3 100.729
O2 Cl1 O4 115.375 O2 Cl1 O5 115.375
O3 Cl1 O4 104.840 O3 Cl1 O5 104.840
O4 Cl1 O5 113.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability