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

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-760.506869
Energy at 298.15K-760.510910
HF Energy-759.284809
Nuclear repulsion energy291.884336
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/aug-cc-pVTZ
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' 3699 3525 123.58      
2 A' 1359 1295 249.79      
3 A' 1209 1152 89.60      
4 A' 1090 1039 64.97      
5 A' 702 669 217.68      
6 A' 562 535 16.35      
7 A' 546 520 5.77      
8 A' 401 383 4.29      
9 A" 1304 1243 281.12      
10 A" 567 540 23.27      
11 A" 411 392 13.21      
12 A" 202 192 78.65      

Unscaled Zero Point Vibrational Energy (zpe) 6025.8 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5742.0 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/aug-cc-pVTZ
ABC
0.18112 0.17254 0.17030

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.145 0.008 0.000
O2 -0.477 1.389 0.000
O3 1.516 0.095 0.000
O4 -0.477 -0.699 1.198
O5 -0.477 -0.699 -1.198
H6 1.805 -0.837 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.42051.66331.42981.42982.1251
O21.42052.37652.40702.40703.1878
O31.66332.37652.45692.45690.9753
O41.42982.40702.45692.39552.5809
O51.42982.40702.45692.39552.5809
H62.12513.18780.97532.58092.5809

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 104.239 O2 Cl1 O3 100.525
O2 Cl1 O4 115.233 O2 Cl1 O5 115.233
O3 Cl1 O4 104.932 O3 Cl1 O5 104.932
O4 Cl1 O5 113.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability