All results from a given calculation for SF5Cl (sulfur chloropentafluoride)
using model chemistry: CID/aug-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 CID/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -1355.690888 |
Energy at 298.15K | |
HF Energy | -1354.345642 |
Nuclear repulsion energy | 652.289829 |
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 CID/aug-cc-pV(T+d)Z
Geometric Data calculated at CID/aug-cc-pV(T+d)Z
Point Group is C4v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
-0.258 |
Cl2 |
0.000 |
0.000 |
1.774 |
F3 |
0.000 |
1.543 |
-0.274 |
F4 |
1.543 |
0.000 |
-0.274 |
F5 |
0.000 |
-1.543 |
-0.274 |
F6 |
-1.543 |
0.000 |
-0.274 |
F7 |
0.000 |
0.000 |
-1.797 |
Atom - Atom Distances (Å)
|
S1 |
Cl2 |
F3 |
F4 |
F5 |
F6 |
F7 |
S1 | | 2.0316 | 1.5430 | 1.5430 | 1.5430 | 1.5430 | 1.5397 |
Cl2 | 2.0316 | | 2.5642 | 2.5642 | 2.5642 | 2.5642 | 3.5713 | F3 | 1.5430 | 2.5642 | | 2.1820 | 3.0858 | 2.1820 | 2.1681 | F4 | 1.5430 | 2.5642 | 2.1820 | | 2.1820 | 3.0858 | 2.1681 | F5 | 1.5430 | 2.5642 | 3.0858 | 2.1820 | | 2.1820 | 2.1681 | F6 | 1.5430 | 2.5642 | 2.1820 | 3.0858 | 2.1820 | | 2.1681 | F7 | 1.5397 | 3.5713 | 2.1681 | 2.1681 | 2.1681 | 2.1681 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
S1 |
F3 |
90.611 |
|
Cl2 |
S1 |
F4 |
90.611 |
Cl2 |
S1 |
F5 |
90.611 |
|
Cl2 |
S1 |
F6 |
90.611 |
Cl2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.993 |
F3 |
S1 |
F5 |
178.778 |
|
F3 |
S1 |
F6 |
89.993 |
F3 |
S1 |
F7 |
89.389 |
|
F4 |
S1 |
F5 |
89.993 |
F4 |
S1 |
F6 |
178.778 |
|
F4 |
S1 |
F7 |
89.389 |
F5 |
S1 |
F6 |
89.993 |
|
F5 |
S1 |
F7 |
89.389 |
F6 |
S1 |
F7 |
89.389 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability