Jump to
S1C2
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -609.788399 |
Energy at 298.15K | |
HF Energy | -609.437113 |
Nuclear repulsion energy | 97.265029 |
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/6-31G
Geometric Data calculated at QCISD/6-31G
Point Group is C1
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -609.790482 |
Energy at 298.15K | |
HF Energy | -609.403836 |
Nuclear repulsion energy | 91.638163 |
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/6-31G
Geometric Data calculated at QCISD/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.578 |
0.000 |
O2 |
-1.569 |
-0.993 |
0.000 |
O3 |
1.690 |
-0.013 |
0.000 |
H4 |
-0.962 |
-1.788 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
H4 |
Cl1 | | 2.2210 | 1.7901 | 2.5546 |
O2 | 2.2210 | | 3.4035 | 1.0001 | O3 | 1.7901 | 3.4035 | | 3.1915 | H4 | 2.5546 | 1.0001 | 3.1915 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H4 |
97.668 |
|
O2 |
Cl1 |
O3 |
115.681 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability