All results from a given calculation for SF5Cl (sulfur chloropentafluoride)
using model chemistry: CCD/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C4V |
1A1 |
Energy calculated at CCD/cc-pV(T+d)Z
| hartrees |
Energy at 0K | -1356.007498 |
Energy at 298.15K | |
HF Energy | -1354.339847 |
Nuclear repulsion energy | 644.957356 |
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 CCD/cc-pV(T+d)Z
Geometric Data calculated at CCD/cc-pV(T+d)Z
Point Group is C4v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
-0.261 |
Cl2 |
0.000 |
0.000 |
1.793 |
F3 |
0.000 |
1.561 |
-0.276 |
F4 |
1.561 |
0.000 |
-0.276 |
F5 |
0.000 |
-1.561 |
-0.276 |
F6 |
-1.561 |
0.000 |
-0.276 |
F7 |
0.000 |
0.000 |
-1.817 |
Atom - Atom Distances (Å)
|
S1 |
Cl2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 | | 2.0533 | 1.5612 | 1.5612 | 1.5612 | 1.5612 | 1.5564 |
Cl2 | 2.0533 | | 2.5917 | 2.5917 | 2.5917 | 2.5917 | 3.6098 | F3 | 1.5612 | 2.5917 | | 2.2078 | 3.1223 | 2.2078 | 2.1936 | F4 | 1.5612 | 2.5917 | 2.2078 | | 2.2078 | 3.1223 | 2.1936 | F5 | 1.5612 | 2.5917 | 3.1223 | 2.2078 | | 2.2078 | 2.1936 | F6 | 1.5612 | 2.5917 | 2.2078 | 3.1223 | 2.2078 | | 2.1936 | F7 | 1.5564 | 3.6098 | 2.1936 | 2.1936 | 2.1936 | 2.1936 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
S1 |
F3 |
90.567 |
|
Cl2 |
S1 |
F4 |
90.567 |
Cl2 |
S1 |
F5 |
90.567 |
|
Cl2 |
S1 |
F6 |
90.567 |
Cl2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.994 |
F3 |
S1 |
F5 |
178.867 |
|
F3 |
S1 |
F6 |
89.994 |
F3 |
S1 |
F7 |
89.433 |
|
F4 |
S1 |
F5 |
89.994 |
F4 |
S1 |
F6 |
178.867 |
|
F4 |
S1 |
F7 |
89.433 |
F5 |
S1 |
F6 |
89.994 |
|
F5 |
S1 |
F7 |
89.433 |
F6 |
S1 |
F7 |
89.433 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability