Jump to
S2C1
Energy calculated at MP2=FULL/6-31G*
| hartrees |
Energy at 0K | -2331.696584 |
Energy at 298.15K | -2331.694836 |
HF Energy | -2331.418442 |
Nuclear repulsion energy | 89.967135 |
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 |
0.374 |
F2 |
0.000 |
0.000 |
-1.373 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G*
| hartrees |
Energy at 0K | -2331.641115 |
Energy at 298.15K | -2331.639372 |
HF Energy | -2331.347516 |
Nuclear repulsion energy | 90.251868 |
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 |
0.373 |
F2 |
0.000 |
0.000 |
-1.368 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability