Jump to
S2C1
Energy calculated at CISD/3-21G*
| hartrees |
Energy at 0K | -2224.285189 |
Energy at 298.15K | |
HF Energy | -2224.186546 |
Nuclear repulsion energy | 11.227029 |
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/3-21G*
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 |
-1.510 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/3-21G*
| hartrees |
Energy at 0K | -2224.226743 |
Energy at 298.15K | -2224.225050 |
HF Energy | -2224.112825 |
Nuclear repulsion energy | 11.269200 |
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/3-21G*
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 |
-1.504 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability