All results from a given calculation for S2F10 (disulphur decafluoride)
using model chemistry: MP2/CEP-121G
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D4D |
1A1 |
Energy calculated at MP2/CEP-121G
| | hartrees |
| Energy at 0K | -259.012888 |
| Energy at 298.15K | |
| HF Energy | -257.351804 |
| Nuclear repulsion energy | 479.133367 |
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/CEP-121G
Geometric Data calculated at MP2/CEP-121G
Point Group is D4d
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
2.191 |
| S2 |
0.000 |
0.000 |
-2.191 |
| F3 |
0.000 |
1.862 |
2.032 |
| F4 |
-1.862 |
0.000 |
2.032 |
| F5 |
0.000 |
-1.862 |
2.032 |
| F6 |
1.862 |
0.000 |
2.032 |
| F7 |
0.000 |
0.000 |
3.931 |
| F8 |
1.316 |
1.316 |
-2.032 |
| F9 |
1.316 |
-1.316 |
-2.032 |
| F10 |
-1.316 |
-1.316 |
-2.032 |
| F11 |
-1.316 |
1.316 |
-2.032 |
| F12 |
0.000 |
0.000 |
-3.931 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
F12 |
| S1 | | 4.3829 | 1.8684 | 1.8684 | 1.8684 | 1.8684 | 1.7395 | 4.6159 | 4.6159 | 4.6159 | 4.6159 | 6.1224 |
S2 | 4.3829 | | 4.6159 | 4.6159 | 4.6159 | 4.6159 | 6.1224 | 1.8684 | 1.8684 | 1.8684 | 1.8684 | 1.7395 | F3 | 1.8684 | 4.6159 | | 2.6327 | 3.7232 | 2.6327 | 2.6589 | 4.3072 | 5.3248 | 5.3248 | 4.3072 | 6.2471 | F4 | 1.8684 | 4.6159 | 2.6327 | | 2.6327 | 3.7232 | 2.6589 | 5.3248 | 5.3248 | 4.3072 | 4.3072 | 6.2471 | F5 | 1.8684 | 4.6159 | 3.7232 | 2.6327 | | 2.6327 | 2.6589 | 5.3248 | 4.3072 | 4.3072 | 5.3248 | 6.2471 | F6 | 1.8684 | 4.6159 | 2.6327 | 3.7232 | 2.6327 | | 2.6589 | 4.3072 | 4.3072 | 5.3248 | 5.3248 | 6.2471 | F7 | 1.7395 | 6.1224 | 2.6589 | 2.6589 | 2.6589 | 2.6589 | | 6.2471 | 6.2471 | 6.2471 | 6.2471 | 7.8619 | F8 | 4.6159 | 1.8684 | 4.3072 | 5.3248 | 5.3248 | 4.3072 | 6.2471 | | 2.6327 | 3.7232 | 2.6327 | 2.6589 | F9 | 4.6159 | 1.8684 | 5.3248 | 5.3248 | 4.3072 | 4.3072 | 6.2471 | 2.6327 | | 2.6327 | 3.7232 | 2.6589 | F10 | 4.6159 | 1.8684 | 5.3248 | 4.3072 | 4.3072 | 5.3248 | 6.2471 | 3.7232 | 2.6327 | | 2.6327 | 2.6589 | F11 | 4.6159 | 1.8684 | 4.3072 | 4.3072 | 5.3248 | 5.3248 | 6.2471 | 2.6327 | 3.7232 | 2.6327 | | 2.6589 | F12 | 6.1224 | 1.7395 | 6.2471 | 6.2471 | 6.2471 | 6.2471 | 7.8619 | 2.6589 | 2.6589 | 2.6589 | 2.6589 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
S2 |
F8 |
85.115 |
|
S1 |
S2 |
F9 |
85.115 |
| S1 |
S2 |
F10 |
85.115 |
|
S1 |
S2 |
F11 |
85.115 |
| S1 |
S2 |
F12 |
180.000 |
|
S2 |
S1 |
F3 |
85.115 |
| S2 |
S1 |
F4 |
85.115 |
|
S2 |
S1 |
F5 |
85.115 |
| S2 |
S1 |
F6 |
85.115 |
|
S2 |
S1 |
F7 |
180.000 |
| F3 |
S1 |
F4 |
89.585 |
|
F3 |
S1 |
F5 |
170.231 |
| F3 |
S1 |
F6 |
89.585 |
|
F3 |
S1 |
F7 |
94.885 |
| F4 |
S1 |
F5 |
89.585 |
|
F4 |
S1 |
F6 |
170.231 |
| F4 |
S1 |
F7 |
94.885 |
|
F5 |
S1 |
F6 |
89.585 |
| F5 |
S1 |
F7 |
94.885 |
|
F6 |
S1 |
F7 |
94.885 |
| F8 |
S2 |
F9 |
89.585 |
|
F8 |
S2 |
F10 |
170.231 |
| F8 |
S2 |
F11 |
89.585 |
|
F8 |
S2 |
F12 |
94.885 |
| F9 |
S2 |
F10 |
89.585 |
|
F9 |
S2 |
F11 |
170.231 |
| F9 |
S2 |
F12 |
94.885 |
|
F10 |
S2 |
F11 |
89.585 |
| F10 |
S2 |
F12 |
94.885 |
|
F11 |
S2 |
F12 |
94.885 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability