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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-759.291940
Energy at 298.15K 
HF Energy-758.711403
Nuclear repulsion energy252.228317
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 MP2/6-31G
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' 3439 3291 18.23      
2 A' 1016 972 139.34      
3 A' 794 760 114.30      
4 A' 723 692 80.94      
5 A' 463 443 256.49      
6 A' 356 340 15.96      
7 A' 306 293 12.13      
8 A' 221 211 3.65      
9 A" 785 751 138.45      
10 A" 363 347 25.19      
11 A" 235 225 34.61      
12 A" 62i 59i 88.25      

Unscaled Zero Point Vibrational Energy (zpe) 4319.6 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 4133.0 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 MP2/6-31G
ABC
0.13689 0.12672 0.12522

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.180 0.007 0.000
O2 -0.558 1.596 0.000
O3 1.793 0.116 0.000
O4 -0.558 -0.811 1.378
O5 -0.558 -0.811 -1.378
H6 2.112 -0.832 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.63291.97621.64691.64692.4411
O21.63292.77752.77382.77383.6084
O31.97622.77752.87852.87851.0001
O41.64692.77382.87852.75673.0048
O51.64692.77382.87852.75673.0048
H62.44113.60841.00013.00483.0048

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 105.457 O2 Cl1 O3 100.202
O2 Cl1 O4 115.503 O2 Cl1 O5 115.503
O3 Cl1 O4 104.849 O3 Cl1 O5 104.849
O4 Cl1 O5 113.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability