|
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=
M06-2X/6-31G(2df,p)
Point group is D4d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
1.1188 |
|
1.1188 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
-1.1188 |
|
-1.1188 |
0.0000 |
0.0000 |
| F3 |
0.0000 |
1.5738 |
1.1249 |
|
1.1249 |
1.1954 |
-1.0236 |
| F4 |
-1.5738 |
0.0000 |
1.1249 |
|
1.1249 |
-1.0236 |
-1.1954 |
| F5 |
0.0000 |
-1.5738 |
1.1249 |
|
1.1249 |
-1.1954 |
1.0236 |
| F6 |
1.5738 |
0.0000 |
1.1249 |
|
1.1249 |
1.0236 |
1.1954 |
| F7 |
0.0000 |
0.0000 |
2.6769 |
|
2.6769 |
0.0000 |
0.0000 |
| F8 |
1.1128 |
1.1128 |
-1.1249 |
|
-1.1249 |
1.5691 |
0.1215 |
| F9 |
1.1128 |
-1.1128 |
-1.1249 |
|
-1.1249 |
-0.1215 |
1.5691 |
| F10 |
-1.1128 |
-1.1128 |
-1.1249 |
|
-1.1249 |
-1.5691 |
-0.1215 |
| F11 |
-1.1128 |
1.1128 |
-1.1249 |
|
-1.1249 |
0.1215 |
-1.5691 |
| F12 |
0.0000 |
0.0000 |
-2.6769 |
|
-2.6769 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
F12 |
| S1 |
| 2.2375 |
1.5738 |
1.5738 |
1.5738 |
1.5738 |
1.5582 |
2.7406 |
2.7406 |
2.7406 |
2.7406 |
3.7957 |
| S2 |
2.2375 |
| 2.7406 |
2.7406 |
2.7406 |
2.7406 |
3.7957 |
1.5738 |
1.5738 |
1.5738 |
1.5738 |
1.5582 |
| F3 |
1.5738 |
2.7406 |
| 2.2256 |
3.1475 |
2.2256 |
2.2103 |
2.5519 |
3.6766 |
3.6766 |
2.5519 |
4.1147 |
| F4 |
1.5738 |
2.7406 |
2.2256 |
| 2.2256 |
3.1475 |
2.2103 |
3.6766 |
3.6766 |
2.5519 |
2.5519 |
4.1147 |
| F5 |
1.5738 |
2.7406 |
3.1475 |
2.2256 |
| 2.2256 |
2.2103 |
3.6766 |
2.5519 |
2.5519 |
3.6766 |
4.1147 |
| F6 |
1.5738 |
2.7406 |
2.2256 |
3.1475 |
2.2256 |
| 2.2103 |
2.5519 |
2.5519 |
3.6766 |
3.6766 |
4.1147 |
| F7 |
1.5582 |
3.7957 |
2.2103 |
2.2103 |
2.2103 |
2.2103 |
| 4.1147 |
4.1147 |
4.1147 |
4.1147 |
5.3539 |
| F8 |
2.7406 |
1.5738 |
2.5519 |
3.6766 |
3.6766 |
2.5519 |
4.1147 |
| 2.2256 |
3.1475 |
2.2256 |
2.2103 |
| F9 |
2.7406 |
1.5738 |
3.6766 |
3.6766 |
2.5519 |
2.5519 |
4.1147 |
2.2256 |
| 2.2256 |
3.1475 |
2.2103 |
| F10 |
2.7406 |
1.5738 |
3.6766 |
2.5519 |
2.5519 |
3.6766 |
4.1147 |
3.1475 |
2.2256 |
| 2.2256 |
2.2103 |
| F11 |
2.7406 |
1.5738 |
2.5519 |
2.5519 |
3.6766 |
3.6766 |
4.1147 |
2.2256 |
3.1475 |
2.2256 |
| 2.2103 |
| F12 |
3.7957 |
1.5582 |
4.1147 |
4.1147 |
4.1147 |
4.1147 |
5.3539 |
2.2103 |
2.2103 |
2.2103 |
2.2103 |
|
Maximum atom distance is 5.3539Å
between atoms F7 and F12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
F8 |
90.223 |
|
S1 |
S2 |
F9 |
90.223 |
|
S1 |
S2 |
F10 |
90.223 |
|
S1 |
S2 |
F11 |
90.223 |
|
S1 |
S2 |
F12 |
180.000 |
|
S2 |
S1 |
F3 |
90.223 |
|
S2 |
S1 |
F4 |
90.223 |
|
S2 |
S1 |
F5 |
90.223 |
|
S2 |
S1 |
F6 |
90.223 |
|
S2 |
S1 |
F7 |
180.000 |
|
F3 |
S1 |
F4 |
89.999 |
|
F3 |
S1 |
F5 |
179.554 |
|
F3 |
S1 |
F6 |
89.999 |
|
F3 |
S1 |
F7 |
89.777 |
|
F4 |
S1 |
F5 |
89.999 |
|
F4 |
S1 |
F6 |
179.554 |
|
F4 |
S1 |
F7 |
89.777 |
|
F5 |
S1 |
F6 |
89.999 |
|
F5 |
S1 |
F7 |
89.777 |
|
F6 |
S1 |
F7 |
89.777 |
|
F8 |
S2 |
F9 |
89.999 |
|
F8 |
S2 |
F10 |
179.554 |
|
F8 |
S2 |
F11 |
89.999 |
|
F8 |
S2 |
F12 |
89.777 |
|
F9 |
S2 |
F10 |
89.999 |
|
F9 |
S2 |
F11 |
179.554 |
|
F9 |
S2 |
F12 |
89.777 |
|
F10 |
S2 |
F11 |
89.999 |
|
F10 |
S2 |
F12 |
89.777 |
|
F11 |
S2 |
F12 |
89.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.