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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-755.983205
Energy at 298.15K-755.987105
HF Energy-755.343388
Nuclear repulsion energy288.913409
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/3-21G*
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' 3456 3305 57.73      
2 A' 1329 1271 209.86      
3 A' 1216 1163 81.92      
4 A' 1038 993 112.16      
5 A' 744 712 187.64      
6 A' 567 543 31.12      
7 A' 544 520 16.46      
8 A' 403 386 6.00      
9 A" 1266 1211 270.23      
10 A" 574 549 53.13      
11 A" 419 401 23.13      
12 A" 115 110 111.22      

Unscaled Zero Point Vibrational Energy (zpe) 5835.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5581.6 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/3-21G*
ABC
0.17686 0.16976 0.16729

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.146 0.010 0.000
O2 -0.482 1.407 0.000
O3 1.519 0.089 0.000
O4 -0.482 -0.706 1.211
O5 -0.482 -0.706 -1.211
H6 1.880 -0.845 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.43671.66651.44681.44682.1987
O21.43672.39592.43592.43593.2632
O31.66652.39592.47012.47011.0010
O41.44682.43592.47012.42242.6576
O51.44682.43592.47012.42242.6576
H62.19873.26321.00102.65762.6576

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 108.438 O2 Cl1 O3 100.818
O2 Cl1 O4 115.294 O2 Cl1 O5 115.294
O3 Cl1 O4 104.788 O3 Cl1 O5 104.788
O4 Cl1 O5 113.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability