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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-314.099966
Energy at 298.15K 
HF Energy-314.099966
Nuclear repulsion energy122.697825
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/LANL2DZ
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' 3932 3538 177.64      
2 A' 1395 1255 26.64      
3 A' 732 659 12.06      
4 A' 165 149 24.92      
5 A' 124 112 5.78      
6 A' 88 79 4.24      
7 A' 69 62 0.86      
8 A' 51 46 1.63      
9 A" 178 161 158.65      
10 A" 160 144 10.07      
11 A" 32 29 0.88      
12 A" 90i 81i 114.78      

Unscaled Zero Point Vibrational Energy (zpe) 3417.4 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 3075.3 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/LANL2DZ
ABC
0.10368 0.07884 0.06607

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.122 0.065 0.000
O2 -0.537 2.521 0.000
O3 1.638 -0.028 0.000
O4 -0.537 -1.255 1.785
O5 -0.537 -1.255 -1.785
H6 1.850 -0.970 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl12.49061.76242.25892.25892.2268
O22.49063.35074.17644.17644.2289
O31.76243.35073.07033.07030.9658
O42.25894.17643.07033.57082.9947
O52.25894.17643.07033.57082.9947
H62.22684.22890.96582.99472.9947

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 105.680 O2 Cl1 O3 102.619
O2 Cl1 O4 123.055 O2 Cl1 O5 123.055
O3 Cl1 O4 98.800 O3 Cl1 O5 98.800
O4 Cl1 O5 104.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.314      
2 O -0.038      
3 O -0.510      
4 O -0.113      
5 O -0.113      
6 H 0.460      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.390 -1.590 0.000 2.112
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.701 -5.022 0.000
y -5.022 -32.016 0.000
z 0.000 0.000 -36.140
Traceless
 xyz
x 1.377 -5.022 0.000
y -5.022 2.405 0.000
z 0.000 0.000 -3.781
Polar
3z2-r2-7.562
x2-y2-0.685
xy-5.022
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.878 -0.022 0.000
y -0.022 3.998 0.000
z 0.000 0.000 3.641


<r2> (average value of r2) Å2
<r2> 180.929
(<r2>)1/2 13.451