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

using model chemistry: SVWN/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 SVWN/cc-pVTZ
 hartrees
Energy at 0K-758.972535
Energy at 298.15K-758.976403
HF Energy-758.972535
Nuclear repulsion energy290.999170
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 SVWN/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' 3617 3582 131.79      
2 A' 1310 1297 218.97      
3 A' 1153 1142 84.57      
4 A' 1028 1018 81.47      
5 A' 705 698 184.50      
6 A' 537 532 13.57      
7 A' 523 518 9.78      
8 A' 385 382 5.08      
9 A" 1252 1240 250.13      
10 A" 543 538 22.50      
11 A" 396 392 13.14      
12 A" 154 152 81.84      

Unscaled Zero Point Vibrational Energy (zpe) 5801.7 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 5745.5 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 SVWN/cc-pVTZ
ABC
0.17970 0.17186 0.16949

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.144 0.009 0.000
O2 -0.479 1.395 0.000
O3 1.516 0.094 0.000
O4 -0.479 -0.701 1.202
O5 -0.479 -0.701 -1.202
H6 1.807 -0.845 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.42601.66171.43601.43602.1297
O21.42602.38152.41682.41683.2007
O31.66172.38152.46092.46090.9832
O41.43602.41682.46092.40402.5868
O51.43602.41682.46092.40402.5868
H62.12973.20070.98322.58682.5868

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 104.313 O2 Cl1 O3 100.666
O2 Cl1 O4 115.223 O2 Cl1 O5 115.223
O3 Cl1 O4 104.973 O3 Cl1 O5 104.973
O4 Cl1 O5 113.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.935      
2 O -0.294      
3 O -0.254      
4 O -0.309      
5 O -0.309      
6 H 0.231      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.813 -1.418 0.000 2.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.267 -3.416 0.000
y -3.416 -34.833 0.000
z 0.000 0.000 -36.808
Traceless
 xyz
x 4.554 -3.416 0.000
y -3.416 -0.796 0.000
z 0.000 0.000 -3.758
Polar
3z2-r2-7.516
x2-y23.566
xy-3.416
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.681 -0.159 0.000
y -0.159 4.774 0.000
z 0.000 0.000 4.482


<r2> (average value of r2) Å2
<r2> 96.274
(<r2>)1/2 9.812