All results from a given calculation for SF4 (Sulfur tetrafluoride)
using model chemistry: MP3/daug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP3/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -796.610445 |
| Energy at 298.15K | |
| HF Energy | -795.374108 |
| Nuclear repulsion energy | 299.978005 |
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 MP3/daug-cc-pVTZ
Geometric Data calculated at MP3/daug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
0.382 |
| F2 |
0.000 |
1.639 |
0.255 |
| F3 |
0.000 |
-1.639 |
0.255 |
| F4 |
1.200 |
0.000 |
-0.594 |
| F5 |
-1.200 |
0.000 |
-0.594 |
Atom - Atom Distances (Å)
| |
S1 |
F2 |
F3 |
F4 |
F5 |
| S1 | | 1.6443 | 1.6443 | 1.5473 | 1.5473 |
F2 | 1.6443 | | 3.2786 | 2.2020 | 2.2020 | F3 | 1.6443 | 3.2786 | | 2.2020 | 2.2020 | F4 | 1.5473 | 2.2020 | 2.2020 | | 2.4010 | F5 | 1.5473 | 2.2020 | 2.2020 | 2.4010 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
S1 |
F3 |
171.104 |
|
F2 |
S1 |
F4 |
87.196 |
| F2 |
S1 |
F5 |
87.196 |
|
F3 |
S1 |
F4 |
87.196 |
| F3 |
S1 |
F5 |
87.196 |
|
F4 |
S1 |
F5 |
101.769 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability