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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-755.587890
Energy at 298.15K 
HF Energy-755.016594
Nuclear repulsion energy259.899715
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 MP2/3-21G
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' 3315 3164 8.95      
2 A' 1096 1046 105.38      
3 A' 952 909 90.34      
4 A' 819 782 75.40      
5 A' 523 499 212.69      
6 A' 407 388 23.00      
7 A' 354 338 0.14      
8 A' 248 237 6.86      
9 A" 960 917 129.27      
10 A" 413 394 35.35      
11 A" 274 261 23.75      
12 A" 215i 205i 81.71      

Unscaled Zero Point Vibrational Energy (zpe) 4572.4 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4364.4 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 MP2/3-21G
ABC
0.14384 0.13608 0.13407

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.175 0.009 0.000
O2 -0.533 1.563 0.000
O3 1.722 0.097 0.000
O4 -0.533 -0.784 1.343
O5 -0.533 -0.784 -1.343
H6 1.994 -0.879 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.59431.89841.60021.60022.3440
O21.59432.68952.70382.70383.5146
O31.89842.68952.76832.76831.0134
O41.60022.70382.76832.68532.8637
O51.60022.70382.76832.68532.8637
H62.34403.51461.01342.86372.8637

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 102.967 O2 Cl1 O3 100.351
O2 Cl1 O4 115.639 O2 Cl1 O5 115.639
O3 Cl1 O4 104.282 O3 Cl1 O5 104.282
O4 Cl1 O5 114.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability