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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-760.983007
Energy at 298.15K-760.986915
HF Energy-760.983007
Nuclear repulsion energy289.174216
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 HSEh1PBE/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' 3770 3620 138.75      
2 A' 1285 1234 215.39      
3 A' 1172 1126 114.42      
4 A' 1003 963 98.12      
5 A' 702 674 183.29      
6 A' 542 520 24.98      
7 A' 519 498 7.24      
8 A' 385 370 5.21      
9 A" 1210 1162 296.87      
10 A" 549 527 36.78      
11 A" 397 381 20.45      
12 A" 187 179 90.35      

Unscaled Zero Point Vibrational Energy (zpe) 5859.3 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5627.3 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 HSEh1PBE/6-311G**
ABC
0.17796 0.16918 0.16682

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.146 0.011 0.000
O2 -0.484 1.403 0.000
O3 1.533 0.087 0.000
O4 -0.484 -0.704 1.208
O5 -0.484 -0.704 -1.208
H6 1.828 -0.837 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.43231.68141.44321.44322.1482
O21.43232.40792.42822.42823.2184
O31.68142.40792.48062.48060.9703
O41.44322.42822.48062.41552.6112
O51.44322.42822.48062.41552.6112
H62.14823.21840.97032.61122.6112

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 105.030 O2 Cl1 O3 101.004
O2 Cl1 O4 115.218 O2 Cl1 O5 115.218
O3 Cl1 O4 104.843 O3 Cl1 O5 104.843
O4 Cl1 O5 113.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.140      
2 O -0.348      
3 O -0.380      
4 O -0.362      
5 O -0.362      
6 H 0.312      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.921 -1.555 0.000 2.472
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.806 -3.731 0.000
y -3.731 -35.819 0.000
z 0.000 0.000 -37.799
Traceless
 xyz
x 5.003 -3.731 0.000
y -3.731 -1.017 0.000
z 0.000 0.000 -3.987
Polar
3z2-r2-7.973
x2-y24.013
xy-3.731
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.267 -0.184 0.000
y -0.184 4.252 0.000
z 0.000 0.000 3.945


<r2> (average value of r2) Å2
<r2> 97.845
(<r2>)1/2 9.892