All results from a given calculation for FSSF (Difluorodisulfane)
using model chemistry: QCISD/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 QCISD/cc-pV(D+d)Z
| hartrees |
Energy at 0K | -994.550369 |
Energy at 298.15K | |
HF Energy | -993.880061 |
Nuclear repulsion energy | 225.870810 |
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/cc-pV(D+d)Z
Geometric Data calculated at QCISD/cc-pV(D+d)Z
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.407 |
0.877 |
-0.411 |
S2 |
0.407 |
-0.877 |
-0.411 |
F3 |
0.407 |
1.779 |
0.731 |
F4 |
-0.407 |
-1.779 |
0.731 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
S1 | | 1.9333 | 1.6684 | 2.8913 |
S2 | 1.9333 | | 2.8913 | 1.6684 | F3 | 1.6684 | 2.8913 | | 3.6505 | F4 | 2.8913 | 1.6684 | 3.6505 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
F4 |
106.556 |
|
S2 |
S1 |
F3 |
106.556 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability