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

using model chemistry: LSDA/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at LSDA/cc-pCVDZ
 hartrees
Energy at 0K-758.784274
Energy at 298.15K-758.787972
HF Energy-758.784274
Nuclear repulsion energy285.177113
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 LSDA/cc-pCVDZ
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' 3574 3574 119.59      
2 A' 1261 1261 195.77      
3 A' 1109 1109 88.00      
4 A' 985 985 86.02      
5 A' 692 692 159.82      
6 A' 505 505 12.25      
7 A' 492 492 16.41      
8 A' 358 358 5.47      
9 A" 1207 1207 234.87      
10 A" 507 507 26.07      
11 A" 369 369 15.32      
12 A" 132 132 77.33      

Unscaled Zero Point Vibrational Energy (zpe) 5595.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5595.2 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 LSDA/cc-pCVDZ
ABC
0.17220 0.16523 0.16284

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.149 0.010 0.000
O2 -0.485 1.426 0.000
O3 1.547 0.097 0.000
O4 -0.485 -0.718 1.227
O5 -0.485 -0.718 -1.227
H6 1.811 -0.857 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.45541.69821.46611.46612.1436
O21.45542.42822.47032.47033.2383
O31.69822.42822.51022.51020.9900
O41.46612.47032.51022.45492.6080
O51.46612.47032.51022.45492.6080
H62.14363.23830.99002.60802.6080

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 102.559 O2 Cl1 O3 100.417
O2 Cl1 O4 115.464 O2 Cl1 O5 115.464
O3 Cl1 O4 104.749 O3 Cl1 O5 104.749
O4 Cl1 O5 113.701
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.902      
2 O -0.275      
3 O -0.271      
4 O -0.289      
5 O -0.289      
6 H 0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.645 -1.465 0.000 2.203
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.310 -3.455 0.000
y -3.455 -34.620 0.000
z 0.000 0.000 -36.555
Traceless
 xyz
x 4.278 -3.455 0.000
y -3.455 -0.687 0.000
z 0.000 0.000 -3.590
Polar
3z2-r2-7.180
x2-y23.310
xy-3.455
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.203 -0.195 0.000
y -0.195 4.361 0.000
z 0.000 0.000 3.991


<r2> (average value of r2) Å2
<r2> 99.223
(<r2>)1/2 9.961