Jump to
S2C1
Energy calculated at MP4/cc-pVDZ
| hartrees |
Energy at 0K | -2333.900991 |
Energy at 298.15K | -2333.899218 |
HF Energy | -2333.608491 |
Nuclear repulsion energy | 88.344095 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.381 |
F2 |
0.000 |
0.000 |
-1.398 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4/cc-pVDZ
| hartrees |
Energy at 0K | -2333.849780 |
Energy at 298.15K | -2333.848011 |
HF Energy | -2333.537810 |
Nuclear repulsion energy | 88.514947 |
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/cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.000 |
0.000 |
0.380 |
F2 |
0.000 |
0.000 |
-1.395 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability