Jump to
S2C1
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -2224.042170 |
Energy at 298.15K | |
HF Energy | -2224.002408 |
Nuclear repulsion energy | 11.165828 |
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 MP4/3-21G
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 |
-1.518 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -2223.984215 |
Energy at 298.15K | -2223.982521 |
HF Energy | -2223.932380 |
Nuclear repulsion energy | 11.142055 |
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 MP4/3-21G
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 |
-1.521 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability