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

using model chemistry: BLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-761.387214
Energy at 298.15K-761.390615
HF Energy-761.387214
Nuclear repulsion energy276.987502
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/6-311G*
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' 3520 3511 59.83      
2 A' 1189 1186 112.06      
3 A' 1041 1039 143.16      
4 A' 855 853 81.21      
5 A' 583 581 124.64      
6 A' 465 464 19.61      
7 A' 418 417 0.87      
8 A' 321 320 5.00      
9 A" 1037 1034 214.79      
10 A" 467 466 18.09      
11 A" 328 327 27.11      
12 A" 183 183 83.26      

Unscaled Zero Point Vibrational Energy (zpe) 5203.3 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5190.2 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 BLYP/6-311G*
ABC
0.16580 0.15284 0.15107

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.167 0.007 0.000
O2 -0.508 1.449 0.000
O3 1.636 0.110 0.000
O4 -0.508 -0.735 1.253
O5 -0.508 -0.735 -1.253
H6 1.936 -0.830 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.48161.80551.49501.49502.2630
O21.48162.52742.51722.51723.3411
O31.80552.52742.62232.62230.9863
O41.49502.51722.62232.50512.7476
O51.49502.51722.62232.50512.7476
H62.26303.34110.98632.74762.7476

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 104.445 O2 Cl1 O3 100.038
O2 Cl1 O4 115.481 O2 Cl1 O5 115.481
O3 Cl1 O4 104.829 O3 Cl1 O5 104.829
O4 Cl1 O5 113.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.043      
2 O -0.304      
3 O -0.519      
4 O -0.319      
5 O -0.319      
6 H 0.417      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.451 -1.574 0.000 2.141
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.338 -3.895 0.000
y -3.895 -35.911 0.000
z 0.000 0.000 -37.860
Traceless
 xyz
x 4.548 -3.895 0.000
y -3.895 -0.812 0.000
z 0.000 0.000 -3.736
Polar
3z2-r2-7.471
x2-y23.573
xy-3.895
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.118 -0.187 0.000
y -0.187 4.793 0.000
z 0.000 0.000 4.427


<r2> (average value of r2) Å2
<r2> 105.219
(<r2>)1/2 10.258