All results from a given calculation for SF5Cl (sulfur chloropentafluoride)
using model chemistry: QCISD(T)/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 QCISD(T)/cc-pV(T+d)Z
| hartrees |
Energy at 0K | -1356.080159 |
Energy at 298.15K | |
HF Energy | -1354.336959 |
Nuclear repulsion energy | 640.969178 |
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 QCISD(T)/cc-pV(T+d)Z
Geometric Data calculated at QCISD(T)/cc-pV(T+d)Z
Point Group is C4v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
-0.262 |
Cl2 |
0.000 |
0.000 |
1.801 |
F3 |
0.000 |
1.572 |
-0.277 |
F4 |
1.572 |
0.000 |
-0.277 |
F5 |
0.000 |
-1.572 |
-0.277 |
F6 |
-1.572 |
0.000 |
-0.277 |
F7 |
0.000 |
0.000 |
-1.828 |
Atom - Atom Distances (Å)
|
S1 |
Cl2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 | | 2.0635 | 1.5718 | 1.5718 | 1.5718 | 1.5718 | 1.5661 |
Cl2 | 2.0635 | | 2.6055 | 2.6055 | 2.6055 | 2.6055 | 3.6295 | F3 | 1.5718 | 2.6055 | | 2.2228 | 3.1435 | 2.2228 | 2.2085 | F4 | 1.5718 | 2.6055 | 2.2228 | | 2.2228 | 3.1435 | 2.2085 | F5 | 1.5718 | 2.6055 | 3.1435 | 2.2228 | | 2.2228 | 2.2085 | F6 | 1.5718 | 2.6055 | 2.2228 | 3.1435 | 2.2228 | | 2.2085 | F7 | 1.5661 | 3.6295 | 2.2085 | 2.2085 | 2.2085 | 2.2085 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
S1 |
F3 |
90.533 |
|
Cl2 |
S1 |
F4 |
90.533 |
Cl2 |
S1 |
F5 |
90.533 |
|
Cl2 |
S1 |
F6 |
90.533 |
Cl2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.995 |
F3 |
S1 |
F5 |
178.933 |
|
F3 |
S1 |
F6 |
89.995 |
F3 |
S1 |
F7 |
89.467 |
|
F4 |
S1 |
F5 |
89.995 |
F4 |
S1 |
F6 |
178.933 |
|
F4 |
S1 |
F7 |
89.467 |
F5 |
S1 |
F6 |
89.995 |
|
F5 |
S1 |
F7 |
89.467 |
F6 |
S1 |
F7 |
89.467 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability