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

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-749.933767
Energy at 298.15K 
HF Energy-749.933767
Nuclear repulsion energy208.646157
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 HF/STO-3G
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' 4152 3390 39.74      
2 A' 1553 1268 19.44      
3 A' 953 778 40.51      
4 A' 216 176 28.35      
5 A' 158 129 8.42      
6 A' 98 80 4.32      
7 A' 65 53 0.08      
8 A' 33 27 0.50      
9 A" 201 164 48.79      
10 A" 137 112 1.83      
11 A" 18 15 0.00      
12 A" 228i 186i 104.12      

Unscaled Zero Point Vibrational Energy (zpe) 3678.1 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 3003.2 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 HF/STO-3G
ABC
0.12391 0.07876 0.06812

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.197 0.172 0.000
O2 -0.441 2.509 0.000
O3 1.543 -0.010 0.000
O4 -0.441 -1.369 1.628
O5 -0.441 -1.369 -1.628
H6 1.597 -1.014 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl12.35011.74982.25432.25432.1513
O22.35013.20734.20574.20574.0709
O31.74983.20732.90362.90361.0053
O42.25434.20572.90363.25522.6326
O52.25434.20572.90363.25522.6326
H62.15134.07091.00532.63262.6326

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 99.086 O2 Cl1 O3 101.942
O2 Cl1 O4 131.949 O2 Cl1 O5 131.949
O3 Cl1 O4 92.086 O3 Cl1 O5 92.086
O4 Cl1 O5 92.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.013      
2 O -0.041      
3 O -0.111      
4 O -0.062      
5 O -0.062      
6 H 0.263      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.839 -1.454 0.000 2.344
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.442 -2.979 0.000
y -2.979 -28.571 0.000
z 0.000 0.000 -31.120
Traceless
 xyz
x 1.404 -2.979 0.000
y -2.979 1.210 0.000
z 0.000 0.000 -2.614
Polar
3z2-r2-5.227
x2-y20.129
xy-2.979
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.393 -0.455 0.000
y -0.455 2.302 0.000
z 0.000 0.000 1.084


<r2> (average value of r2) Å2
<r2> 169.546
(<r2>)1/2 13.021