Jump to
S2C1
Energy calculated at CCSD(T)/TZVP
| hartrees |
Energy at 0K | -2234.966962 |
Energy at 298.15K | |
HF Energy | -2234.761832 |
Nuclear repulsion energy | 11.442800 |
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 CCSD(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.045 |
H2 |
0.000 |
0.000 |
-1.481 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/TZVP
| hartrees |
Energy at 0K | -2234.918969 |
Energy at 298.15K | -2234.917277 |
HF Energy | -2234.690717 |
Nuclear repulsion energy | 11.464551 |
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 CCSD(T)/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.045 |
H2 |
0.000 |
0.000 |
-1.478 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability