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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-759.333191
Energy at 298.15K-759.337731
HF Energy-759.333191
Nuclear repulsion energy304.400965
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/Def2TZVPP
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' 4046 3668 207.44      
2 A' 1488 1349 351.74      
3 A' 1358 1231 119.83      
4 A' 1213 1100 121.21      
5 A' 923 837 218.54      
6 A' 692 627 18.85      
7 A' 671 608 43.67      
8 A' 489 443 5.16      
9 A" 1420 1287 400.93      
10 A" 691 626 49.64      
11 A" 508 460 13.69      
12 A" 225 204 105.20      

Unscaled Zero Point Vibrational Energy (zpe) 6861.2 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 6219.0 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/Def2TZVPP
ABC
0.19603 0.18882 0.18606

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.123 0.011 0.000
O2 -0.469 1.351 0.000
O3 1.448 0.075 0.000
O4 -0.469 -0.673 1.163
O5 -0.469 -0.673 -1.163
H6 1.764 -0.822 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.38381.57291.39281.39282.0627
O21.38382.30332.33452.33453.1157
O31.57292.30332.36402.36400.9507
O41.39282.33452.36402.32502.5218
O51.39282.33452.36402.32502.5218
H62.06273.11570.95072.52182.5218

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 107.053 O2 Cl1 O3 102.151
O2 Cl1 O4 114.447 O2 Cl1 O5 114.447
O3 Cl1 O4 105.551 O3 Cl1 O5 105.551
O4 Cl1 O5 113.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.410      
2 O -0.441      
3 O -0.294      
4 O -0.463      
5 O -0.463      
6 H 0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.508 -1.483 0.000 2.913
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.419 -3.527 0.000
y -3.527 -35.201 0.000
z 0.000 0.000 -37.147
Traceless
 xyz
x 5.756 -3.527 0.000
y -3.527 -1.418 0.000
z 0.000 0.000 -4.338
Polar
3z2-r2-8.675
x2-y24.782
xy-3.527
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.875 -0.131 0.000
y -0.131 4.001 0.000
z 0.000 0.000 3.803


<r2> (average value of r2) Å2
<r2> 89.792
(<r2>)1/2 9.476