return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31+G**
 hartrees
Energy at 0K-760.855947
Energy at 298.15K-760.859812
HF Energy-760.855947
Nuclear repulsion energy288.373558
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 PBE1PBE/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' 3763 3595 142.31      
2 A' 1303 1245 219.43      
3 A' 1188 1135 109.09      
4 A' 1017 972 95.43      
5 A' 713 681 180.74      
6 A' 536 512 17.17      
7 A' 521 497 14.02      
8 A' 379 362 4.80      
9 A" 1223 1169 283.59      
10 A" 542 517 31.40      
11 A" 388 371 19.32      
12 A" 174 166 91.11      

Unscaled Zero Point Vibrational Energy (zpe) 5872.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 5610.1 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 PBE1PBE/6-31+G**
ABC
0.17654 0.16871 0.16619

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.144 0.010 0.000
O2 -0.485 1.408 0.000
O3 1.530 0.092 0.000
O4 -0.485 -0.709 1.212
O5 -0.485 -0.709 -1.212
H6 1.838 -0.833 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.43931.67631.44961.44962.1534
O21.43932.40662.43962.43963.2272
O31.67632.40662.48382.48380.9745
O41.44962.43962.48382.42392.6223
O51.44962.43962.48382.42392.6223
H62.15343.22720.97452.62232.6223

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 105.584 O2 Cl1 O3 100.873
O2 Cl1 O4 115.230 O2 Cl1 O5 115.230
O3 Cl1 O4 105.000 O3 Cl1 O5 105.000
O4 Cl1 O5 113.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.369      
2 O -0.422      
3 O -0.504      
4 O -0.419      
5 O -0.419      
6 H 0.394      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.924 -1.506 0.000 2.443
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.860 -3.706 0.000
y -3.706 -35.684 0.000
z 0.000 0.000 -37.702
Traceless
 xyz
x 4.832 -3.706 0.000
y -3.706 -0.903 0.000
z 0.000 0.000 -3.930
Polar
3z2-r2-7.860
x2-y23.823
xy-3.706
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.055 -0.086 0.000
y -0.086 5.088 0.000
z 0.000 0.000 4.904


<r2> (average value of r2) Å2
<r2> 98.178
(<r2>)1/2 9.908