All results from a given calculation for FSN (Thiazyl fluoride)
using model chemistry: QCISD(TQ)/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD(TQ)/6-311+G(3df,2p)
| | hartrees |
| Energy at 0K | -552.076406 |
| Energy at 298.15K | |
| HF Energy | -551.404422 |
| Nuclear repulsion energy | 99.357065 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(TQ)/6-311+G(3df,2p)
Geometric Data calculated at QCISD(TQ)/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.434 |
0.000 |
| N2 |
1.401 |
0.064 |
0.000 |
| F3 |
-1.090 |
-0.821 |
0.000 |
Atom - Atom Distances (Å)
| |
S1 |
N2 |
F3 |
| S1 | | 1.4492 | 1.6619 |
N2 | 1.4492 | | 2.6439 | F3 | 1.6619 | 2.6439 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N2 |
S1 |
F3 |
116.215 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability