All results from a given calculation for FSN (Thiazyl fluoride)
using model chemistry: CCSD=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -552.240167 |
Energy at 298.15K | |
HF Energy | -551.431287 |
Nuclear repulsion energy | 100.660288 |
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 CCSD=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.431 |
0.000 |
N2 |
1.385 |
0.043 |
0.000 |
F3 |
-1.077 |
-0.799 |
0.000 |
Atom - Atom Distances (Å)
|
S1 |
N2 |
F3 |
S1 | | 1.4379 | 1.6343 |
N2 | 1.4379 | | 2.6015 | F3 | 1.6343 | 2.6015 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
S1 |
F3 |
115.583 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability