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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-78.468800
Energy at 298.15K-78.472607
HF Energy-77.578936
Nuclear repulsion energy112.089718
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 MP2/CEP-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' 3647 3463 92.51      
2 A' 1309 1243 263.24      
3 A' 1183 1123 107.50      
4 A' 1056 1002 70.58      
5 A' 661 628 241.16      
6 A' 514 488 22.63      
7 A' 496 471 6.13      
8 A' 367 348 4.45      
9 A" 1249 1186 328.00      
10 A" 517 491 32.19      
11 A" 381 361 25.19      
12 A" 208 197 84.66      

Unscaled Zero Point Vibrational Energy (zpe) 5793.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5500.6 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 MP2/CEP-31G*
ABC
0.16976 0.16105 0.15879

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.158 0.009 0.000
O2 -0.491 1.435 0.000
O3 1.575 0.099 0.000
O4 -0.491 -0.724 1.236
O5 -0.491 -0.724 -1.236
H6 1.866 -0.848 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.46441.73591.47521.47522.1983
O21.46442.46012.48792.48793.2814
O31.73592.46012.54442.54440.9912
O41.47522.48792.54442.47292.6642
O51.47522.48792.54442.47292.6642
H62.19833.28140.99122.66422.6642

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 104.073 O2 Cl1 O3 100.135
O2 Cl1 O4 115.633 O2 Cl1 O5 115.633
O3 Cl1 O4 104.527 O3 Cl1 O5 104.527
O4 Cl1 O5 113.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability