All results from a given calculation for HClO4 (perchloric acid)
using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -760.495945 |
Energy at 298.15K | |
HF Energy | -759.287557 |
Nuclear repulsion energy | 293.202956 |
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/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.138 |
0.010 |
0.000 |
O2 |
-0.476 |
1.388 |
0.000 |
O3 |
1.498 |
0.086 |
0.000 |
O4 |
-0.476 |
-0.695 |
1.195 |
O5 |
-0.476 |
-0.695 |
-1.195 |
H6 |
1.795 |
-0.838 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
O4 |
O5 |
H6 |
Cl1 | | 1.4188 | 1.6382 | 1.4279 | 1.4279 | 2.1109 |
O2 | 1.4188 | | 2.3654 | 2.4014 | 2.4014 | 3.1804 | O3 | 1.6382 | 2.3654 | | 2.4367 | 2.4367 | 0.9706 | O4 | 1.4279 | 2.4014 | 2.4367 | | 2.3891 | 2.5703 | O5 | 1.4279 | 2.4014 | 2.4367 | 2.3891 | | 2.5703 | H6 | 2.1109 | 3.1804 | 0.9706 | 2.5703 | 2.5703 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O3 |
H6 |
105.130 |
|
O2 |
Cl1 |
O3 |
101.145 |
O2 |
Cl1 |
O4 |
115.036 |
|
O2 |
Cl1 |
O5 |
115.036 |
O3 |
Cl1 |
O4 |
105.048 |
|
O3 |
Cl1 |
O5 |
105.048 |
O4 |
Cl1 |
O5 |
113.555 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability