All results from a given calculation for SF3 (Sulfur trifluoride)
using model chemistry: MP2/LANL2DZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A' |
Energy calculated at MP2/LANL2DZ
| | hartrees |
| Energy at 0K | -308.452053 |
| Energy at 298.15K | |
| HF Energy | -308.027751 |
| Nuclear repulsion energy | 98.021506 |
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 MP2/LANL2DZ
Geometric Data calculated at MP2/LANL2DZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
-0.355 |
0.278 |
0.000 |
| F2 |
1.343 |
0.031 |
0.000 |
| F3 |
-0.355 |
-0.262 |
1.663 |
| F4 |
-0.355 |
-0.262 |
-1.663 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
| S1 | | 1.7161 | 1.7484 | 1.7484 |
F2 | 1.7161 | | 2.3949 | 2.3949 | F3 | 1.7484 | 2.3949 | | 3.3261 | F4 | 1.7484 | 2.3949 | 3.3261 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
S1 |
F3 |
87.452 |
|
F2 |
S1 |
F4 |
87.452 |
| F3 |
S1 |
F4 |
144.037 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability