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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-760.108621
Energy at 298.15K-760.112700
HF Energy-759.148866
Nuclear repulsion energy291.988725
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 CCD/6-311G**
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' 3839 3667 133.18      
2 A' 1325 1265 240.58      
3 A' 1219 1164 129.90      
4 A' 1049 1002 99.67      
5 A' 745 712 201.01      
6 A' 571 546 28.77      
7 A' 549 525 14.43      
8 A' 406 388 4.72      
9 A" 1251 1195 342.25      
10 A" 580 554 50.33      
11 A" 423 404 20.67      
12 A" 205 196 85.98      

Unscaled Zero Point Vibrational Energy (zpe) 6080.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5807.8 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 CCD/6-311G**
ABC
0.18105 0.17290 0.17034

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.143 0.012 0.000
O2 -0.479 1.392 0.000
O3 1.514 0.079 0.000
O4 -0.479 -0.696 1.197
O5 -0.479 -0.696 -1.197
H6 1.805 -0.843 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.42041.65861.43071.43072.1271
O21.42042.38682.40692.40693.1954
O31.65862.38682.45102.45100.9667
O41.43072.40692.45102.39372.5827
O51.43072.40692.45102.39372.5827
H62.12713.19540.96672.58272.5827

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 105.175 O2 Cl1 O3 101.365
O2 Cl1 O4 115.172 O2 Cl1 O5 115.172
O3 Cl1 O4 104.762 O3 Cl1 O5 104.762
O4 Cl1 O5 113.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability