Jump to
S2C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -154.077156 |
Energy at 298.15K | -154.077151 |
HF Energy | -153.784318 |
Nuclear repulsion energy | 25.008943 |
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 MP3=FULL/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.744 |
F2 |
0.000 |
0.000 |
0.579 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -153.997240 |
Energy at 298.15K | -153.997244 |
HF Energy | -153.679433 |
Nuclear repulsion energy | 25.490863 |
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 MP3=FULL/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-0.731 |
F2 |
0.000 |
0.000 |
0.569 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability