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

using model chemistry: QCISD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-760.041968
Energy at 298.15K-760.045601
HF Energy-759.067467
Nuclear repulsion energy282.513183
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 QCISD(T)/cc-pVDZ
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' 3710 3536        
2 A' 1249 1190        
3 A' 1132 1079        
4 A' 930 886        
5 A' 648 618        
6 A' 502 478        
7 A' 475 453        
8 A' 355 338        
9 A" 1142 1088        
10 A" 508 484        
11 A" 368 351        
12 A" 144 137        

Unscaled Zero Point Vibrational Energy (zpe) 5580.6 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5318.9 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 QCISD(T)/cc-pVDZ
ABC
0.16946 0.16157 0.15931

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.153 0.010 0.000
O2 -0.491 1.438 0.000
O3 1.572 0.091 0.000
O4 -0.491 -0.722 1.238
O5 -0.491 -0.722 -1.238
H6 1.822 -0.856 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.46661.72711.47721.47722.1571
O21.46662.46362.48892.48893.2577
O31.72712.46362.53942.53940.9797
O41.47722.48892.53942.47532.6269
O51.47722.48892.53942.47532.6269
H62.15713.25770.97972.62692.6269

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 102.121 O2 Cl1 O3 100.644
O2 Cl1 O4 115.446 O2 Cl1 O5 115.446
O3 Cl1 O4 104.573 O3 Cl1 O5 104.573
O4 Cl1 O5 113.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability