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

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-758.752490
Energy at 298.15K-758.756160
HF Energy-758.752490
Nuclear repulsion energy286.527096
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 LSDA/6-31G**
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' 3616 3548 115.80      
2 A' 1289 1265 197.04      
3 A' 1141 1120 89.81      
4 A' 1003 984 85.84      
5 A' 703 690 161.94      
6 A' 511 502 14.96      
7 A' 494 485 12.40      
8 A' 358 351 5.52      
9 A" 1228 1205 227.23      
10 A" 516 506 26.34      
11 A" 364 357 18.33      
12 A" 129 127 86.84      

Unscaled Zero Point Vibrational Energy (zpe) 5676.0 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 5569.8 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 LSDA/6-31G**
ABC
0.17385 0.16688 0.16443

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.147 0.009 0.000
O2 -0.484 1.419 0.000
O3 1.536 0.098 0.000
O4 -0.484 -0.716 1.222
O5 -0.484 -0.716 -1.222
H6 1.829 -0.845 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.44921.68521.46001.46002.1524
O21.44922.41362.45932.45933.2362
O31.68522.41362.49702.49700.9871
O41.46002.45932.49702.44302.6189
O51.46002.45932.49702.44302.6189
H62.15243.23620.98712.61892.6189

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 104.248 O2 Cl1 O3 100.442
O2 Cl1 O4 115.421 O2 Cl1 O5 115.421
O3 Cl1 O4 104.877 O3 Cl1 O5 104.877
O4 Cl1 O5 113.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.289      
2 O -0.377      
3 O -0.511      
4 O -0.390      
5 O -0.390      
6 H 0.380      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.804 -1.525 0.000 2.362
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.226 -3.624 0.000
y -3.624 -34.797 0.000
z 0.000 0.000 -36.744
Traceless
 xyz
x 4.544 -3.624 0.000
y -3.624 -0.812 0.000
z 0.000 0.000 -3.732
Polar
3z2-r2-7.464
x2-y23.571
xy-3.624
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.369 -0.188 0.000
y -0.188 4.483 0.000
z 0.000 0.000 4.142


<r2> (average value of r2) Å2
<r2> 98.570
(<r2>)1/2 9.928