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

using model chemistry: BLYP/3-21G*

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/3-21G*
 hartrees
Energy at 0K-757.533591
Energy at 298.15K 
HF Energy-757.533591
Nuclear repulsion energy276.739384
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/3-21G*
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' 3208 3188 19.34      
2 A' 1181 1173 106.27      
3 A' 1068 1061 75.53      
4 A' 875 869 82.05      
5 A' 599 595 111.72      
6 A' 466 463 18.46      
7 A' 431 428 1.30      
8 A' 315 313 5.62      
9 A" 1096 1089 151.27      
10 A" 469 466 21.04      
11 A" 324 322 19.17      
12 A" 12i 12i 82.41      

Unscaled Zero Point Vibrational Energy (zpe) 5009.3 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 4976.7 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/3-21G*
ABC
0.16411 0.15402 0.15216

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.163 0.005 0.000
O2 -0.502 1.457 0.000
O3 1.613 0.119 0.000
O4 -0.502 -0.740 1.259
O5 -0.502 -0.740 -1.259
H6 1.933 -0.852 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.49131.77941.50151.50152.2644
O21.49132.50272.53222.53223.3559
O31.77942.50272.60692.60691.0224
O41.50152.53222.60692.51762.7437
O51.50152.53222.60692.51762.7437
H62.26443.35591.02242.74372.7437

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 104.578 O2 Cl1 O3 99.469
O2 Cl1 O4 115.574 O2 Cl1 O5 115.574
O3 Cl1 O4 104.912 O3 Cl1 O5 104.912
O4 Cl1 O5 113.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.208      
2 O -0.353      
3 O -0.471      
4 O -0.368      
5 O -0.368      
6 H 0.352      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.489 -1.584 0.000 2.174
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.038 -3.703 0.000
y -3.703 -34.707 0.000
z 0.000 0.000 -36.396
Traceless
 xyz
x 4.513 -3.703 0.000
y -3.703 -0.990 0.000
z 0.000 0.000 -3.524
Polar
3z2-r2-7.047
x2-y23.669
xy-3.703
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.231 -0.296 0.000
y -0.296 4.164 0.000
z 0.000 0.000 3.619


<r2> (average value of r2) Å2
<r2> 104.256
(<r2>)1/2 10.211