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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-760.264218
Energy at 298.15K-760.268416
HF Energy-759.166101
Nuclear repulsion energy296.957665
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/6-31G(2df,p)
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' 3817 3616 131.67      
2 A' 1414 1340 250.92      
3 A' 1278 1211 95.61      
4 A' 1129 1070 83.17      
5 A' 796 754 185.96      
6 A' 603 571 9.46      
7 A' 588 557 24.83      
8 A' 429 406 4.73      
9 A" 1353 1282 283.43      
10 A" 605 573 32.34      
11 A" 441 418 13.73      
12 A" 195 185 88.64      

Unscaled Zero Point Vibrational Energy (zpe) 6324.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5990.6 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/6-31G(2df,p)
ABC
0.18678 0.17937 0.17675

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.138 0.010 0.000
O2 -0.470 1.370 0.000
O3 1.480 0.087 0.000
O4 -0.470 -0.687 1.179
O5 -0.470 -0.687 -1.179
H6 1.784 -0.832 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.40021.61951.40861.40862.0980
O21.40022.33422.37022.37023.1510
O31.61952.33422.40612.40610.9678
O41.40862.37022.40612.35712.5478
O51.40862.37022.40612.35712.5478
H62.09803.15100.96782.54782.5478

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 105.587 O2 Cl1 O3 101.000
O2 Cl1 O4 115.098 O2 Cl1 O5 115.098
O3 Cl1 O4 105.022 O3 Cl1 O5 105.022
O4 Cl1 O5 113.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability