Jump to
S2C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -2331.366710 |
Energy at 298.15K | -2331.364926 |
HF Energy | -2331.206496 |
Nuclear repulsion energy | 86.971997 |
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 QCISD/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.387 |
F2 |
0.000 |
0.000 |
-1.420 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -2331.315387 |
Energy at 298.15K | -2331.313602 |
HF Energy | -2331.137786 |
Nuclear repulsion energy | 86.924931 |
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 QCISD/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.387 |
F2 |
0.000 |
0.000 |
-1.421 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability