Jump to
S2C1
Energy calculated at G2
| hartrees |
Energy at 0K | -2234.851654 |
Energy at 298.15K | -2234.848349 |
HF Energy | -2232.539461 |
Nuclear repulsion energy | 11.413626 |
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 MP2=FULL/6-31G*
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 |
-1.500 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at G2
| hartrees |
Energy at 0K | -2234.814762 |
Energy at 298.15K | -2234.811457 |
HF Energy | -2232.466529 |
Nuclear repulsion energy | 11.413626 |
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 MP2=FULL/6-31G*
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 |
-1.498 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability