All results from a given calculation for SF3 (Sulfur trifluoride)
using model chemistry: CCSD(T)/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)/cc-pVQZ
| hartrees |
Energy at 0K | -696.973298 |
Energy at 298.15K | |
HF Energy | -695.905756 |
Nuclear repulsion energy | 191.667980 |
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)/cc-pVQZ
Geometric Data calculated at CCSD(T)/cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.319 |
-0.192 |
0.000 |
F2 |
1.203 |
0.194 |
0.000 |
F3 |
-0.319 |
0.073 |
1.639 |
F4 |
-0.319 |
0.073 |
-1.639 |
Atom - Atom Distances (Å)
|
S1 |
F2 |
F3 |
F4 |
S1 | | 1.5702 | 1.6603 | 1.6603 |
F2 | 1.5702 | | 2.2399 | 2.2399 | F3 | 1.6603 | 2.2399 | | 3.2780 | F4 | 1.6603 | 2.2399 | 3.2780 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
S1 |
F3 |
87.748 |
|
F2 |
S1 |
F4 |
87.748 |
F3 |
S1 |
F4 |
161.609 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability