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

using model chemistry: M06-2X/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at M06-2X/cc-pV(T+d)Z
 hartrees
Energy at 0K-761.407809
Energy at 298.15K-761.411936
HF Energy-761.407809
Nuclear repulsion energy297.141587
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 M06-2X/cc-pV(T+d)Z
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' 3772 3772 166.31      
2 A' 1392 1392 273.23      
3 A' 1244 1244 92.73      
4 A' 1116 1116 90.95      
5 A' 797 797 204.85      
6 A' 608 608 9.60      
7 A' 596 596 27.35      
8 A' 433 433 4.74      
9 A" 1332 1332 307.96      
10 A" 613 613 33.46      
11 A" 444 444 9.97      
12 A" 134 134 96.28      

Unscaled Zero Point Vibrational Energy (zpe) 6239.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6239.6 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 M06-2X/cc-pV(T+d)Z
ABC
0.18707 0.17956 0.17702

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.135 0.011 0.000
O2 -0.472 1.369 0.000
O3 1.478 0.079 0.000
O4 -0.472 -0.684 1.178
O5 -0.472 -0.684 -1.178
H6 1.791 -0.840 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.39941.61471.40851.40852.1054
O21.39942.33822.36702.36703.1625
O31.61472.33822.40282.40280.9713
O41.40852.36702.40282.35582.5556
O51.40852.36702.40282.35582.5556
H62.10543.16250.97132.55562.5556

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 106.337 O2 Cl1 O3 101.508
O2 Cl1 O4 114.910 O2 Cl1 O5 114.910
O3 Cl1 O4 105.065 O3 Cl1 O5 105.065
O4 Cl1 O5 113.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 1.092      
2 O -0.346      
3 O -0.287      
4 O -0.364      
5 O -0.364      
6 H 0.269      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.104 -1.448 0.000 2.554
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.905 -3.471 0.000
y -3.471 -34.915 0.000
z 0.000 0.000 -36.915
Traceless
 xyz
x 5.010 -3.471 0.000
y -3.471 -1.005 0.000
z 0.000 0.000 -4.005
Polar
3z2-r2-8.010
x2-y24.010
xy-3.471
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.287 -0.158 0.000
y -0.158 4.383 0.000
z 0.000 0.000 4.117


<r2> (average value of r2) Å2
<r2> 93.171
(<r2>)1/2 9.653