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

using model chemistry: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-761.523640
Energy at 298.15K-761.527479
HF Energy-761.523640
Nuclear repulsion energy289.104569
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 TPSSh/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' 3686 3569 106.07      
2 A' 1296 1255 195.12      
3 A' 1179 1142 101.52      
4 A' 1004 972 86.31      
5 A' 685 664 175.38      
6 A' 535 518 19.80      
7 A' 512 496 2.25      
8 A' 379 367 4.78      
9 A" 1219 1181 253.31      
10 A" 543 525 21.98      
11 A" 388 376 13.07      
12 A" 161 156 79.59      

Unscaled Zero Point Vibrational Energy (zpe) 5793.3 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 5609.6 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 TPSSh/cc-pVTZ
ABC
0.17823 0.16881 0.16661

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.139 0.004 0.000
O2 -0.475 1.383 0.000
O3 1.493 0.108 0.000
O4 -0.475 -0.699 1.199
O5 -0.475 -0.699 -1.199
H6 1.824 -0.806 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.41991.63491.43031.43032.1236
O21.41992.34472.40302.40303.1750
O31.63492.34472.44212.44210.9729
O41.43032.40302.44212.39892.5958
O51.43032.40302.44212.39892.5958
H62.12363.17500.97292.59582.5958

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 106.249 O2 Cl1 O3 100.028
O2 Cl1 O4 114.939 O2 Cl1 O5 114.939
O3 Cl1 O4 105.440 O3 Cl1 O5 105.440
O4 Cl1 O5 113.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.061      
2 O -0.331      
3 O -0.274      
4 O -0.345      
5 O -0.345      
6 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.761 -1.381 0.000 2.238
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.768 -0.150 0.000
y -0.150 4.748 0.000
z 0.000 0.000 4.463


<r2> (average value of r2) Å2
<r2> 97.269
(<r2>)1/2 9.862