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

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-759.288656
Energy at 298.15K-759.293119
HF Energy-759.288656
Nuclear repulsion energy301.567222
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/cc-pVTZ
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' 4037 3674 210.34      
2 A' 1460 1329 286.96      
3 A' 1345 1224 138.89      
4 A' 1171 1066 124.41      
5 A' 907 825 200.92      
6 A' 668 608 20.06      
7 A' 648 590 44.23      
8 A' 473 431 4.82      
9 A" 1380 1256 360.98      
10 A" 668 608 50.43      
11 A" 492 448 13.81      
12 A" 212 193 103.62      

Unscaled Zero Point Vibrational Energy (zpe) 6731.1 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 6126.0 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/cc-pVTZ
ABC
0.19200 0.18554 0.18280

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.125 0.012 0.000
O2 -0.468 1.354 0.000
O3 1.446 0.070 0.000
O4 -0.468 -0.674 1.162
O5 -0.468 -0.674 -1.162
H6 1.776 -0.822 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.38411.57251.39251.39252.0763
O21.38412.30432.33692.33693.1252
O31.57252.30432.35952.35950.9512
O41.39252.33692.35952.32472.5312
O51.39252.33692.35952.32472.5312
H62.07633.12520.95122.53122.5312

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 108.181 O2 Cl1 O3 102.217
O2 Cl1 O4 114.622 O2 Cl1 O5 114.622
O3 Cl1 O4 105.298 O3 Cl1 O5 105.298
O4 Cl1 O5 113.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.406      
2 O -0.440      
3 O -0.290      
4 O -0.461      
5 O -0.461      
6 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.543 -1.487 0.000 2.946
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.529 -3.530 0.000
y -3.530 -35.361 0.000
z 0.000 0.000 -37.329
Traceless
 xyz
x 5.816 -3.530 0.000
y -3.530 -1.433 0.000
z 0.000 0.000 -4.383
Polar
3z2-r2-8.767
x2-y24.832
xy-3.530
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.849 -0.141 0.000
y -0.141 3.937 0.000
z 0.000 0.000 3.708


<r2> (average value of r2) Å2
<r2> 91.144
(<r2>)1/2 9.547