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

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-760.666848
Energy at 298.15K-760.671047
HF Energy-759.318699
Nuclear repulsion energy296.342404
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=FULL/cc-pV(T+d)Z
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' 3757 3562 129.45      
2 A' 1419 1345 264.51      
3 A' 1231 1167 85.75      
4 A' 1134 1075 71.30      
5 A' 749 710 231.68      
6 A' 595 564 14.67      
7 A' 582 552 12.73      
8 A' 428 406 4.72      
9 A" 1367 1296 298.48      
10 A" 601 570 29.33      
11 A" 441 419 13.72      
12 A" 207 197 83.54      

Unscaled Zero Point Vibrational Energy (zpe) 6255.8 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 5931.1 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=FULL/cc-pV(T+d)Z
ABC
0.18636 0.17822 0.17582

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.142 0.009 0.000
O2 -0.470 1.370 0.000
O3 1.489 0.090 0.000
O4 -0.470 -0.687 1.181
O5 -0.470 -0.687 -1.181
H6 1.780 -0.836 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.40031.63261.40931.40932.0991
O21.40032.34002.37232.37233.1511
O31.63262.34002.41532.41530.9708
O41.40932.37232.41532.36112.5447
O51.40932.37232.41532.36112.5447
H62.09913.15110.97082.54472.5447

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 104.588 O2 Cl1 O3 100.703
O2 Cl1 O4 115.202 O2 Cl1 O5 115.202
O3 Cl1 O4 104.890 O3 Cl1 O5 104.890
O4 Cl1 O5 113.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability