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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-760.455725
Energy at 298.15K-760.459856
HF Energy-759.282880
Nuclear repulsion energy294.394009
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 CCSD/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' 3790 3567 134.70      
2 A' 1369 1288 217.12      
3 A' 1253 1179 111.25      
4 A' 1075 1011 93.82      
5 A' 774 729 182.82      
6 A' 587 552 12.96      
7 A' 574 540 23.78      
8 A' 420 395 4.57      
9 A" 1293 1217 283.72      
10 A" 592 557 34.15      
11 A" 435 409 13.19      
12 A" 184 173 83.65      

Unscaled Zero Point Vibrational Energy (zpe) 6172.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 5809.1 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 CCSD/cc-pVTZ
ABC
0.18338 0.17632 0.17379

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.138 0.011 0.000
O2 -0.474 1.383 0.000
O3 1.493 0.083 0.000
O4 -0.474 -0.692 1.190
O5 -0.474 -0.692 -1.190
H6 1.784 -0.840 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.41311.63211.42191.42192.1019
O21.41312.35792.39152.39153.1694
O31.63212.35792.42612.42610.9684
O41.42192.39152.42612.37922.5572
O51.42192.39152.42612.37922.5572
H62.10193.16940.96842.55722.5572

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 104.968 O2 Cl1 O3 101.241
O2 Cl1 O4 115.038 O2 Cl1 O5 115.038
O3 Cl1 O4 104.987 O3 Cl1 O5 104.987
O4 Cl1 O5 113.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability