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

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-751.453474
Energy at 298.15K 
HF Energy-751.453474
Nuclear repulsion energy234.686488
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/STO-3G
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' 3698 3266 33.59      
2 A' 1028 908 31.24      
3 A' 681 602 4.09      
4 A' 603 532 13.21      
5 A' 458 405 11.72      
6 A' 200 177 2.71      
7 A' 192 169 4.55      
8 A' 154 136 0.60      
9 A" 683 603 5.21      
10 A" 203 179 8.04      
11 A" 156 137 2.33      
12 A" 108i 95i 38.96      

Unscaled Zero Point Vibrational Energy (zpe) 3973.5 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 3509.0 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 HSEh1PBE/STO-3G
ABC
0.11462 0.11246 0.11048

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.182 0.018 0.000
O2 -0.580 1.761 0.000
O3 1.877 0.066 0.000
O4 -0.580 -0.872 1.502
O5 -0.580 -0.872 -1.502
H6 2.005 -0.965 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.78842.05971.79051.79052.3976
O21.78842.98563.03093.03093.7570
O32.05972.98563.02893.02891.0384
O41.79053.03093.02893.00452.9917
O51.79053.03093.02893.00452.9917
H62.39763.75701.03842.99172.9917

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 95.743 O2 Cl1 O3 101.535
O2 Cl1 O4 115.753 O2 Cl1 O5 115.753
O3 Cl1 O4 103.534 O3 Cl1 O5 103.534
O4 Cl1 O5 114.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.447      
2 O -0.135      
3 O -0.172      
4 O -0.148      
5 O -0.148      
6 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.761 -1.060 0.000 1.305
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.540 -2.436 0.000
y -2.436 -30.865 0.000
z 0.000 0.000 -32.352
Traceless
 xyz
x 2.068 -2.436 0.000
y -2.436 0.081 0.000
z 0.000 0.000 -2.149
Polar
3z2-r2-4.298
x2-y21.325
xy-2.436
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.815 -0.481 0.000
y -0.481 4.437 0.000
z 0.000 0.000 3.823


<r2> (average value of r2) Å2
<r2> 134.206
(<r2>)1/2 11.585