All results from a given calculation for SF5Cl (sulfur chloropentafluoride)
using model chemistry: CCSD(T)=FULL/TZVP
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C4V |
1A1 |
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -1355.781832 |
Energy at 298.15K | |
HF Energy | -1354.235620 |
Nuclear repulsion energy | 629.386628 |
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)=FULL/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Point Group is C4v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
-0.259 |
Cl2 |
0.000 |
0.000 |
1.832 |
F3 |
0.000 |
1.602 |
-0.285 |
F4 |
1.602 |
0.000 |
-0.285 |
F5 |
0.000 |
-1.602 |
-0.285 |
F6 |
-1.602 |
0.000 |
-0.285 |
F7 |
0.000 |
0.000 |
-1.858 |
Atom - Atom Distances (Å)
|
S1 |
Cl2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 | | 2.0908 | 1.6027 | 1.6027 | 1.6027 | 1.6027 | 1.5986 |
Cl2 | 2.0908 | | 2.6551 | 2.6551 | 2.6551 | 2.6551 | 3.6893 | F3 | 1.6027 | 2.6551 | | 2.2663 | 3.2050 | 2.2663 | 2.2450 | F4 | 1.6027 | 2.6551 | 2.2663 | | 2.2663 | 3.2050 | 2.2450 | F5 | 1.6027 | 2.6551 | 3.2050 | 2.2663 | | 2.2663 | 2.2450 | F6 | 1.6027 | 2.6551 | 2.2663 | 3.2050 | 2.2663 | | 2.2450 | F7 | 1.5986 | 3.6893 | 2.2450 | 2.2450 | 2.2450 | 2.2450 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
S1 |
F3 |
90.938 |
|
Cl2 |
S1 |
F4 |
90.938 |
Cl2 |
S1 |
F5 |
90.938 |
|
Cl2 |
S1 |
F6 |
90.938 |
Cl2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.985 |
F3 |
S1 |
F5 |
178.124 |
|
F3 |
S1 |
F6 |
89.985 |
F3 |
S1 |
F7 |
89.062 |
|
F4 |
S1 |
F5 |
89.985 |
F4 |
S1 |
F6 |
178.124 |
|
F4 |
S1 |
F7 |
89.062 |
F5 |
S1 |
F6 |
89.985 |
|
F5 |
S1 |
F7 |
89.062 |
F6 |
S1 |
F7 |
89.062 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability