All results from a given calculation for FSSF (Difluorodisulfane)
using model chemistry: MP4/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 |
C2 |
1A |
Energy calculated at MP4/aug-cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -994.954184 |
| Energy at 298.15K | |
| HF Energy | -994.007029 |
| Nuclear repulsion energy | 228.156111 |
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 MP4/aug-cc-pV(T+d)Z
Geometric Data calculated at MP4/aug-cc-pV(T+d)Z
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
-0.389 |
0.867 |
-0.407 |
| S2 |
0.389 |
-0.867 |
-0.407 |
| F3 |
0.389 |
1.786 |
0.723 |
| F4 |
-0.389 |
-1.786 |
0.723 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
| S1 | | 1.9012 | 1.6506 | 2.8839 |
S2 | 1.9012 | | 2.8839 | 1.6506 | F3 | 1.6506 | 2.8839 | | 3.6557 | F4 | 2.8839 | 1.6506 | 3.6557 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
F4 |
108.365 |
|
S2 |
S1 |
F3 |
108.365 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability