|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for S2F10 (disulphur decafluoride)
1A1 D4D
1910171554
InChI=1S/F10S2/c1-11(2,3,4,5)12(6,7,8,9)10 INChIKey=
B2PLYP=FULLultrafine/3-21G*
Point group is D4d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.0911 |
|
1.0911 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
-1.0911 |
|
-1.0911 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.5953 |
1.0969 |
|
1.0969 |
1.5953 |
0.0000 |
| F4 |
-1.5953 |
0.0000 |
1.0969 |
|
1.0969 |
0.0000 |
-1.5953 |
| F5 |
0.0000 |
-1.5953 |
1.0969 |
|
1.0969 |
-1.5953 |
0.0000 |
| F6 |
1.5953 |
0.0000 |
1.0969 |
|
1.0969 |
0.0000 |
1.5953 |
| F7 |
0.0000 |
0.0000 |
2.6730 |
|
2.6730 |
0.0000 |
0.0000 |
| F8 |
1.1281 |
1.1281 |
-1.0969 |
|
-1.0969 |
1.1281 |
1.1281 |
| F9 |
1.1281 |
-1.1281 |
-1.0969 |
|
-1.0969 |
-1.1281 |
1.1281 |
| F10 |
-1.1281 |
-1.1281 |
-1.0969 |
|
-1.0969 |
-1.1281 |
-1.1281 |
| F11 |
-1.1281 |
1.1281 |
-1.0969 |
|
-1.0969 |
1.1281 |
-1.1281 |
| F12 |
0.0000 |
0.0000 |
-2.6730 |
|
-2.6730 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
F12 |
| S1 |
| 2.1823 |
1.5953 |
1.5953 |
1.5953 |
1.5953 |
1.5819 |
2.7079 |
2.7079 |
2.7079 |
2.7079 |
3.7642 |
| S2 |
2.1823 |
| 2.7079 |
2.7079 |
2.7079 |
2.7079 |
3.7642 |
1.5953 |
1.5953 |
1.5953 |
1.5953 |
1.5819 |
| F3 |
1.5953 |
2.7079 |
| 2.2561 |
3.1907 |
2.2561 |
2.2426 |
2.5107 |
3.6745 |
3.6745 |
2.5107 |
4.0936 |
| F4 |
1.5953 |
2.7079 |
2.2561 |
| 2.2561 |
3.1907 |
2.2426 |
3.6745 |
3.6745 |
2.5107 |
2.5107 |
4.0936 |
| F5 |
1.5953 |
2.7079 |
3.1907 |
2.2561 |
| 2.2561 |
2.2426 |
3.6745 |
2.5107 |
2.5107 |
3.6745 |
4.0936 |
| F6 |
1.5953 |
2.7079 |
2.2561 |
3.1907 |
2.2561 |
| 2.2426 |
2.5107 |
2.5107 |
3.6745 |
3.6745 |
4.0936 |
| F7 |
1.5819 |
3.7642 |
2.2426 |
2.2426 |
2.2426 |
2.2426 |
| 4.0936 |
4.0936 |
4.0936 |
4.0936 |
5.3461 |
| F8 |
2.7079 |
1.5953 |
2.5107 |
3.6745 |
3.6745 |
2.5107 |
4.0936 |
| 2.2561 |
3.1907 |
2.2561 |
2.2426 |
| F9 |
2.7079 |
1.5953 |
3.6745 |
3.6745 |
2.5107 |
2.5107 |
4.0936 |
2.2561 |
| 2.2561 |
3.1907 |
2.2426 |
| F10 |
2.7079 |
1.5953 |
3.6745 |
2.5107 |
2.5107 |
3.6745 |
4.0936 |
3.1907 |
2.2561 |
| 2.2561 |
2.2426 |
| F11 |
2.7079 |
1.5953 |
2.5107 |
2.5107 |
3.6745 |
3.6745 |
4.0936 |
2.2561 |
3.1907 |
2.2561 |
| 2.2426 |
| F12 |
3.7642 |
1.5819 |
4.0936 |
4.0936 |
4.0936 |
4.0936 |
5.3461 |
2.2426 |
2.2426 |
2.2426 |
2.2426 |
|
Maximum atom distance is 5.3461Å
between atoms F7 and F12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
F8 |
90.206 |
|
S1 |
S2 |
F9 |
90.206 |
|
S1 |
S2 |
F10 |
90.206 |
|
S1 |
S2 |
F11 |
90.206 |
|
S1 |
S2 |
F12 |
180.000 |
|
S2 |
S1 |
F3 |
90.206 |
|
S2 |
S1 |
F4 |
90.206 |
|
S2 |
S1 |
F5 |
90.206 |
|
S2 |
S1 |
F6 |
90.206 |
|
S2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.999 |
|
F3 |
S1 |
F5 |
179.588 |
|
F3 |
S1 |
F6 |
89.999 |
|
F3 |
S1 |
F7 |
89.794 |
|
F4 |
S1 |
F5 |
89.999 |
|
F4 |
S1 |
F6 |
179.588 |
|
F4 |
S1 |
F7 |
89.794 |
|
F5 |
S1 |
F6 |
89.999 |
|
F5 |
S1 |
F7 |
89.794 |
|
F6 |
S1 |
F7 |
89.794 |
|
F8 |
S2 |
F9 |
89.999 |
|
F8 |
S2 |
F10 |
179.588 |
|
F8 |
S2 |
F11 |
89.999 |
|
F8 |
S2 |
F12 |
89.794 |
|
F9 |
S2 |
F10 |
89.999 |
|
F9 |
S2 |
F11 |
179.588 |
|
F9 |
S2 |
F12 |
89.794 |
|
F10 |
S2 |
F11 |
89.999 |
|
F10 |
S2 |
F12 |
89.794 |
|
F11 |
S2 |
F12 |
89.794 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.