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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-760.129725
Energy at 298.15K-760.133662
HF Energy-759.145272
Nuclear repulsion energy289.320964
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 QCISD/6-311G**
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' 3808 3633 127.62      
2 A' 1287 1228 150.62      
3 A' 1175 1121 156.60      
4 A' 975 930 106.78      
5 A' 712 679 156.38      
6 A' 546 520 27.65      
7 A' 522 498 11.92      
8 A' 392 374 4.73      
9 A" 1183 1129 282.70      
10 A" 553 528 44.31      
11 A" 407 388 18.90      
12 A" 191 182 84.16      

Unscaled Zero Point Vibrational Energy (zpe) 5874.6 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 5605.0 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 QCISD/6-311G**
ABC
0.17752 0.16984 0.16735

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.144 0.012 0.000
O2 -0.482 1.406 0.000
O3 1.527 0.081 0.000
O4 -0.482 -0.703 1.209
O5 -0.482 -0.703 -1.209
H6 1.810 -0.845 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.43401.67331.44481.44482.1339
O21.43402.40702.43102.43103.2125
O31.67332.40702.47302.47300.9684
O41.44482.43102.47302.41762.5952
O51.44482.43102.47302.41762.5952
H62.13393.21250.96842.59522.5952

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 104.581 O2 Cl1 O3 101.261
O2 Cl1 O4 115.226 O2 Cl1 O5 115.226
O3 Cl1 O4 104.723 O3 Cl1 O5 104.723
O4 Cl1 O5 113.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability