Jump to
S2C1
Energy calculated at MP2=FULL/3-21G
| hartrees |
Energy at 0K | -2322.504365 |
Energy at 298.15K | -2322.502614 |
HF Energy | -2322.352636 |
Nuclear repulsion energy | 90.282319 |
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/3-21G
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
Jump to
S1C1
Energy calculated at MP2=FULL/3-21G
| hartrees |
Energy at 0K | -2322.449833 |
Energy at 298.15K | -2322.448086 |
HF Energy | -2322.285842 |
Nuclear repulsion energy | 90.410685 |
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/3-21G
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 |
-1.366 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability