return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-759.344098
Energy at 298.15K-759.346344
HF Energy-758.752142
Nuclear repulsion energy251.430732
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/SDD
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' 3481 3360 2.46      
2 A' 894 863 201.75      
3 A' 741 715 162.91      
4 A' 680 656 93.99      
5 A' 429 414 251.03      
6 A' 348 336 7.64      
7 A' 280 271 48.36      
8 A' 205 198 2.11      
9 A" 691 667 200.46      
10 A" 358 346 7.16      
11 A" 220 212 44.72      
12 A" 135 131 80.83      

Unscaled Zero Point Vibrational Energy (zpe) 4231.0 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4084.2 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/SDD
ABC
0.14001 0.12231 0.12207

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.196 -0.005 0.000
O2 -0.572 1.563 0.000
O3 1.849 0.166 0.000
O4 -0.572 -0.813 1.370
O5 -0.572 -0.813 -1.370
H6 2.276 -0.742 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.61292.05171.63461.63462.5789
O21.61292.79532.74312.74313.6638
O32.05172.79532.94892.94891.0030
O41.63462.74312.94892.74063.1611
O51.63462.74312.94892.74063.1611
H62.57893.66381.00303.16113.1611

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 110.411 O2 Cl1 O3 98.713
O2 Cl1 O4 115.269 O2 Cl1 O5 115.269
O3 Cl1 O4 105.699 O3 Cl1 O5 105.699
O4 Cl1 O5 113.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability