All results from a given calculation for SF3 (Sulfur trifluoride)
using model chemistry: CCSD(T)=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A' |
Energy calculated at CCSD(T)=FULL/cc-pVQZ
| | hartrees |
| Energy at 0K | -697.129037 |
| Energy at 298.15K | |
| HF Energy | -695.906016 |
| Nuclear repulsion energy | 191.935967 |
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(T)=FULL/cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
-0.317 |
-0.191 |
0.000 |
| F2 |
1.198 |
0.214 |
0.000 |
| F3 |
-0.317 |
0.063 |
1.638 |
| F4 |
-0.317 |
0.063 |
-1.638 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
| S1 | | 1.5685 | 1.6576 | 1.6576 |
F2 | 1.5685 | | 2.2366 | 2.2366 | F3 | 1.6576 | 2.2366 | | 3.2761 | F4 | 1.6576 | 2.2366 | 3.2761 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
S1 |
F3 |
87.733 |
|
F2 |
S1 |
F4 |
87.733 |
| F3 |
S1 |
F4 |
162.386 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability