Jump to
S2C1
Energy calculated at CISD/6-31G*
| hartrees |
Energy at 0K | -2232.623920 |
Energy at 298.15K | |
HF Energy | -2232.539174 |
Nuclear repulsion energy | 11.196158 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CISD/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.046 |
H2 |
0.000 |
0.000 |
-1.514 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/6-31G*
| hartrees |
Energy at 0K | -2232.567213 |
Energy at 298.15K | -2232.565520 |
HF Energy | -2232.466350 |
Nuclear repulsion energy | 11.245236 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CISD/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.046 |
H2 |
0.000 |
0.000 |
-1.507 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability