All results from a given calculation for S2F10 (disulphur decafluoride)
using model chemistry: MP2/SDD
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/SDD
| hartrees |
Energy at 0K | -1790.309780 |
Energy at 298.15K | |
HF Energy | -1788.382786 |
Nuclear repulsion energy | 887.150556 |
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/SDD
Geometric Data calculated at MP2/SDD
Point Group is D4d
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
6.539 |
S2 |
0.000 |
0.000 |
-6.539 |
F3 |
0.000 |
1.739 |
6.650 |
F4 |
-1.739 |
0.000 |
6.650 |
F5 |
0.000 |
-1.739 |
6.650 |
F6 |
1.739 |
0.000 |
6.650 |
F7 |
0.000 |
0.000 |
8.581 |
F8 |
1.229 |
1.229 |
-6.650 |
F9 |
1.229 |
-1.229 |
-6.650 |
F10 |
-1.229 |
-1.229 |
-6.650 |
F11 |
-1.229 |
1.229 |
-6.650 |
F12 |
0.000 |
0.000 |
-8.581 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
F12 |
S1 | | 13.0783 | 1.7421 | 1.7421 | 1.7421 | 1.7421 | 2.0421 | 13.3034 | 13.3034 | 13.3034 | 13.3034 | 15.1204 |
S2 | 13.0783 | | 13.3034 | 13.3034 | 13.3034 | 13.3034 | 15.1204 | 1.7421 | 1.7421 | 1.7421 | 1.7421 | 2.0421 | F3 | 1.7421 | 13.3034 | | 2.4587 | 3.4771 | 2.4587 | 2.5984 | 13.3667 | 13.6827 | 13.6827 | 13.3667 | 15.3303 | F4 | 1.7421 | 13.3034 | 2.4587 | | 2.4587 | 3.4771 | 2.5984 | 13.6827 | 13.6827 | 13.3667 | 13.3667 | 15.3303 | F5 | 1.7421 | 13.3034 | 3.4771 | 2.4587 | | 2.4587 | 2.5984 | 13.6827 | 13.3667 | 13.3667 | 13.6827 | 15.3303 | F6 | 1.7421 | 13.3034 | 2.4587 | 3.4771 | 2.4587 | | 2.5984 | 13.3667 | 13.3667 | 13.6827 | 13.6827 | 15.3303 | F7 | 2.0421 | 15.1204 | 2.5984 | 2.5984 | 2.5984 | 2.5984 | | 15.3303 | 15.3303 | 15.3303 | 15.3303 | 17.1626 | F8 | 13.3034 | 1.7421 | 13.3667 | 13.6827 | 13.6827 | 13.3667 | 15.3303 | | 2.4587 | 3.4771 | 2.4587 | 2.5984 | F9 | 13.3034 | 1.7421 | 13.6827 | 13.6827 | 13.3667 | 13.3667 | 15.3303 | 2.4587 | | 2.4587 | 3.4771 | 2.5984 | F10 | 13.3034 | 1.7421 | 13.6827 | 13.3667 | 13.3667 | 13.6827 | 15.3303 | 3.4771 | 2.4587 | | 2.4587 | 2.5984 | F11 | 13.3034 | 1.7421 | 13.3667 | 13.3667 | 13.6827 | 13.6827 | 15.3303 | 2.4587 | 3.4771 | 2.4587 | | 2.5984 | F12 | 15.1204 | 2.0421 | 15.3303 | 15.3303 | 15.3303 | 15.3303 | 17.1626 | 2.5984 | 2.5984 | 2.5984 | 2.5984 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
F8 |
93.653 |
|
S1 |
S2 |
F9 |
93.653 |
S1 |
S2 |
F10 |
93.653 |
|
S1 |
S2 |
F11 |
93.653 |
S1 |
S2 |
F12 |
180.000 |
|
S2 |
S1 |
F3 |
93.653 |
S2 |
S1 |
F4 |
93.653 |
|
S2 |
S1 |
F5 |
93.653 |
S2 |
S1 |
F6 |
93.653 |
|
S2 |
S1 |
F7 |
180.000 |
F3 |
S1 |
F4 |
89.767 |
|
F3 |
S1 |
F5 |
172.694 |
F3 |
S1 |
F6 |
89.767 |
|
F3 |
S1 |
F7 |
86.347 |
F4 |
S1 |
F5 |
89.767 |
|
F4 |
S1 |
F6 |
172.694 |
F4 |
S1 |
F7 |
86.347 |
|
F5 |
S1 |
F6 |
89.767 |
F5 |
S1 |
F7 |
86.347 |
|
F6 |
S1 |
F7 |
86.347 |
F8 |
S2 |
F9 |
89.767 |
|
F8 |
S2 |
F10 |
172.694 |
F8 |
S2 |
F11 |
89.767 |
|
F8 |
S2 |
F12 |
86.347 |
F9 |
S2 |
F10 |
89.767 |
|
F9 |
S2 |
F11 |
172.694 |
F9 |
S2 |
F12 |
86.347 |
|
F10 |
S2 |
F11 |
89.767 |
F10 |
S2 |
F12 |
86.347 |
|
F11 |
S2 |
F12 |
86.347 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability