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

using model chemistry: MP4/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP4/cc-pCVTZ
 hartrees
Energy at 0K-760.568915
Energy at 298.15K-760.572968
HF Energy-759.311467
Nuclear repulsion energy293.136877
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 MP4/cc-pCVTZ
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' 3732 3732        
2 A' 1363 1363        
3 A' 1220 1220        
4 A' 1062 1062        
5 A' 714 714        
6 A' 566 566        
7 A' 552 552        
8 A' 410 410        
9 A" 1301 1301        
10 A" 573 573        
11 A" 423 423        
12 A" 182 182        

Unscaled Zero Point Vibrational Energy (zpe) 6049.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6049.0 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 MP4/cc-pCVTZ
ABC
0.18230 0.17431 0.17204

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.144 0.009 0.000
O2 -0.475 1.385 0.000
O3 1.506 0.090 0.000
O4 -0.475 -0.695 1.194
O5 -0.475 -0.695 -1.194
H6 1.790 -0.840 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.41581.65141.42501.42502.1118
O21.41582.36652.39852.39853.1751
O31.65142.36652.44242.44240.9725
O41.42502.39852.44242.38782.5646
O51.42502.39852.44242.38782.5646
H62.11183.17510.97252.56462.5646

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 104.180 O2 Cl1 O3 100.706
O2 Cl1 O4 115.201 O2 Cl1 O5 115.201
O3 Cl1 O4 104.867 O3 Cl1 O5 104.867
O4 Cl1 O5 113.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability