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

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-759.998107
Energy at 298.15K-760.001837
HF Energy-759.045625
Nuclear repulsion energy284.820144
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(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' 3611 3464        
2 A' 1314 1260        
3 A' 1173 1126        
4 A' 963 923        
5 A' 685 657        
6 A' 519 498        
7 A' 494 473        
8 A' 363 348        
9 A" 1177 1129        
10 A" 526 504        
11 A" 375 360        
12 A" 166 159        

Unscaled Zero Point Vibrational Energy (zpe) 5681.6 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5450.3 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 QCISD(T)/6-31G*
ABC
0.17205 0.16469 0.16216

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 1.427 0.000
O3 1.550 0.094 0.000
O4 -0.488 -0.718 1.227
O5 -0.488 -0.718 -1.227
H6 1.843 -0.848 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.45671.70001.46751.46752.1685
O21.45672.43542.47162.47163.2576
O31.70002.43542.51412.51410.9867
O41.46752.47162.51412.45482.6381
O51.46752.47162.51412.45482.6381
H62.16853.25760.98672.63812.6381

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 104.480 O2 Cl1 O3 100.697
O2 Cl1 O4 115.389 O2 Cl1 O5 115.389
O3 Cl1 O4 104.833 O3 Cl1 O5 104.833
O4 Cl1 O5 113.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability