All results from a given calculation for FSSF (Difluorodisulfane)
using model chemistry: MP2=FULL/cc-pV(D+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2 |
1A |
Energy calculated at MP2=FULL/cc-pV(D+d)Z
| | hartrees |
| Energy at 0K | -994.633374 |
| Energy at 298.15K | |
| HF Energy | -993.879384 |
| Nuclear repulsion energy | 226.687895 |
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 MP2=FULL/cc-pV(D+d)Z
Geometric Data calculated at MP2=FULL/cc-pV(D+d)Z
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
-0.399 |
0.865 |
-0.408 |
| S2 |
0.399 |
-0.865 |
-0.408 |
| F3 |
0.399 |
1.796 |
0.726 |
| F4 |
-0.399 |
-1.796 |
0.726 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 | | 1.9051 | 1.6701 | 2.8930 |
S2 | 1.9051 | | 2.8930 | 1.6701 | F3 | 1.6701 | 2.8930 | | 3.6804 | F4 | 2.8930 | 1.6701 | 3.6804 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
F4 |
107.852 |
|
S2 |
S1 |
F3 |
107.852 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability