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: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-761.353366
Energy at 298.15K-761.356929
HF Energy-761.353366
Nuclear repulsion energy284.239013
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 BLYP/6-31G(2df,p)
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' 3574 3554 74.02      
2 A' 1238 1231 143.89      
3 A' 1121 1115 89.29      
4 A' 935 930 69.54      
5 A' 628 624 132.64      
6 A' 501 499 16.36      
7 A' 460 457 1.73      
8 A' 351 349 4.35      
9 A" 1153 1147 184.60      
10 A" 506 503 14.33      
11 A" 354 352 10.27      
12 A" 134 133 72.81      

Unscaled Zero Point Vibrational Energy (zpe) 5476.7 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5446.5 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 BLYP/6-31G(2df,p)
ABC
0.17361 0.16195 0.16004

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.157 0.006 0.000
O2 -0.493 1.417 0.000
O3 1.580 0.107 0.000
O4 -0.493 -0.716 1.224
O5 -0.493 -0.716 -1.224
H6 1.859 -0.836 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.45041.74011.46051.46052.1849
O21.45042.45282.45922.45923.2575
O31.74012.45282.54492.54490.9838
O41.46052.45922.54492.44812.6547
O51.46052.45922.54492.44812.6547
H62.18493.25750.98382.65472.6547

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 103.133 O2 Cl1 O3 100.090
O2 Cl1 O4 115.307 O2 Cl1 O5 115.307
O3 Cl1 O4 105.000 O3 Cl1 O5 105.000
O4 Cl1 O5 113.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.709      
2 O -0.205      
3 O -0.373      
4 O -0.221      
5 O -0.221      
6 H 0.311      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.511 -1.318 0.000 2.005
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.930 -3.176 0.000
y -3.176 -34.072 0.000
z 0.000 0.000 -35.870
Traceless
 xyz
x 4.041 -3.176 0.000
y -3.176 -0.672 0.000
z 0.000 0.000 -3.369
Polar
3z2-r2-6.737
x2-y23.142
xy-3.176
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.013 -0.187 0.000
y -0.187 4.796 0.000
z 0.000 0.000 4.515


<r2> (average value of r2) Å2
<r2> 99.729
(<r2>)1/2 9.986