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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-755.898863
Energy at 298.15K-755.902881
HF Energy-755.346943
Nuclear repulsion energy291.826469
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 CID/3-21G*
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' 3597 3347 106.97      
2 A' 1358 1263 233.56      
3 A' 1241 1155 81.70      
4 A' 1065 991 135.68      
5 A' 806 750 191.74      
6 A' 591 550 26.75      
7 A' 575 535 37.72      
8 A' 425 396 6.09      
9 A" 1294 1204 290.29      
10 A" 598 557 63.27      
11 A" 442 411 22.31      
12 A" 111 104 127.18      

Unscaled Zero Point Vibrational Energy (zpe) 6052.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5631.4 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 CID/3-21G*
ABC
0.17974 0.17383 0.17112

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.139 0.012 0.000
O2 -0.477 1.397 0.000
O3 1.494 0.081 0.000
O4 -0.477 -0.700 1.201
O5 -0.477 -0.700 -1.201
H6 1.873 -0.835 0.000

Atom - Atom Distances (Å)
  Cl1 O2 O3 O4 O5 H6
Cl11.42611.63471.43621.43622.1833
O21.42612.37072.41652.41653.2416
O31.63472.37072.43672.43670.9908
O41.43622.41652.43672.40162.6431
O51.43622.41652.43672.40162.6431
H62.18333.24160.99082.64312.6431

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 110.094 O2 Cl1 O3 101.307
O2 Cl1 O4 115.183 O2 Cl1 O5 115.183
O3 Cl1 O4 104.838 O3 Cl1 O5 104.838
O4 Cl1 O5 113.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability