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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-760.000035
Energy at 298.15K-760.003860
HF Energy-759.062540
Nuclear repulsion energy286.432102
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/6-31+G**
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' 3759 3554 129.08      
2 A' 1299 1228 136.53      
3 A' 1168 1104 161.81      
4 A' 966 914 104.78      
5 A' 705 667 148.01      
6 A' 529 500 20.48      
7 A' 512 484 15.58      
8 A' 375 355 4.44      
9 A" 1167 1103 264.42      
10 A" 536 507 36.41      
11 A" 389 368 19.51      
12 A" 173 164 85.28      

Unscaled Zero Point Vibrational Energy (zpe) 5789.5 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 5473.4 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/6-31+G**
ABC
0.17382 0.16672 0.16411

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.144 0.011 0.000
O2 -0.487 1.420 0.000
O3 1.538 0.090 0.000
O4 -0.487 -0.714 1.221
O5 -0.487 -0.714 -1.221
H6 1.840 -0.839 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.45051.68351.46091.46092.1584
O21.45052.42292.45892.45893.2434
O31.68352.42292.49752.49750.9764
O41.46092.45892.49752.44192.6313
O51.46092.45892.49752.44192.6313
H62.15843.24340.97642.63132.6313

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 105.369 O2 Cl1 O3 101.004
O2 Cl1 O4 115.252 O2 Cl1 O5 115.252
O3 Cl1 O4 104.950 O3 Cl1 O5 104.950
O4 Cl1 O5 113.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability