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

using model chemistry: MP2=FULL/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-760.559331
Energy at 298.15K-760.563419
HF Energy-759.280741
Nuclear repulsion energy293.314596
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-pVTZ
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' 3750 3560 127.29      
2 A' 1386 1316 254.87      
3 A' 1221 1159 85.39      
4 A' 1109 1053 71.96      
5 A' 728 691 232.08      
6 A' 574 545 17.92      
7 A' 561 532 9.21      
8 A' 411 391 4.54      
9 A" 1334 1266 291.71      
10 A" 581 552 29.34      
11 A" 424 403 14.03      
12 A" 190 180 80.57      

Unscaled Zero Point Vibrational Energy (zpe) 6134.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5823.7 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-pVTZ
ABC
0.18258 0.17450 0.17214

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.144 0.009 0.000
O2 -0.474 1.385 0.000
O3 1.506 0.090 0.000
O4 -0.474 -0.695 1.193
O5 -0.474 -0.695 -1.193
H6 1.787 -0.840 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.41451.65271.42351.42352.1101
O21.41452.36582.39702.39703.1721
O31.65272.36582.44152.44150.9715
O41.42352.39702.44152.38532.5610
O51.42352.39702.44152.38532.5610
H62.11013.17210.97152.56102.5610

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 104.008 O2 Cl1 O3 100.660
O2 Cl1 O4 115.262 O2 Cl1 O5 115.262
O3 Cl1 O4 104.814 O3 Cl1 O5 104.814
O4 Cl1 O5 113.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability