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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for S2F10 (disulphur decafluoride)
1A1 D4D
1910171554
InChI=1S/F10S2/c1-11(2,3,4,5)12(6,7,8,9)10 INChIKey=
B3LYP/CEP-31G*
Point group is D4d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
1.1896 |
|
1.1896 |
0.0000 |
0.0000 |
S2 |
0.0000 |
0.0000 |
-1.1896 |
|
-1.1896 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.6312 |
1.1931 |
|
1.1931 |
1.6312 |
0.0000 |
F4 |
-1.6312 |
0.0000 |
1.1931 |
|
1.1931 |
0.0000 |
-1.6312 |
F5 |
0.0000 |
-1.6312 |
1.1931 |
|
1.1931 |
-1.6312 |
0.0000 |
F6 |
1.6312 |
0.0000 |
1.1931 |
|
1.1931 |
0.0000 |
1.6312 |
F7 |
0.0000 |
0.0000 |
2.8001 |
|
2.8001 |
0.0000 |
0.0000 |
F8 |
1.1534 |
1.1534 |
-1.1931 |
|
-1.1931 |
1.1534 |
1.1534 |
F9 |
1.1534 |
-1.1534 |
-1.1931 |
|
-1.1931 |
-1.1534 |
1.1534 |
F10 |
-1.1534 |
-1.1534 |
-1.1931 |
|
-1.1931 |
-1.1534 |
-1.1534 |
F11 |
-1.1534 |
1.1534 |
-1.1931 |
|
-1.1931 |
1.1534 |
-1.1534 |
F12 |
0.0000 |
0.0000 |
-2.8001 |
|
-2.8001 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
F12 |
S1 |
| 2.3791 |
1.6312 |
1.6312 |
1.6312 |
1.6312 |
1.6106 |
2.8875 |
2.8875 |
2.8875 |
2.8875 |
3.9897 |
S2 |
2.3791 |
| 2.8875 |
2.8875 |
2.8875 |
2.8875 |
3.9897 |
1.6312 |
1.6312 |
1.6312 |
1.6312 |
1.6106 |
F3 |
1.6312 |
2.8875 |
| 2.3069 |
3.2624 |
2.3069 |
2.2898 |
2.6930 |
3.8442 |
3.8442 |
2.6930 |
4.3135 |
F4 |
1.6312 |
2.8875 |
2.3069 |
| 2.3069 |
3.2624 |
2.2898 |
3.8442 |
3.8442 |
2.6930 |
2.6930 |
4.3135 |
F5 |
1.6312 |
2.8875 |
3.2624 |
2.3069 |
| 2.3069 |
2.2898 |
3.8442 |
2.6930 |
2.6930 |
3.8442 |
4.3135 |
F6 |
1.6312 |
2.8875 |
2.3069 |
3.2624 |
2.3069 |
| 2.2898 |
2.6930 |
2.6930 |
3.8442 |
3.8442 |
4.3135 |
F7 |
1.6106 |
3.9897 |
2.2898 |
2.2898 |
2.2898 |
2.2898 |
| 4.3135 |
4.3135 |
4.3135 |
4.3135 |
5.6002 |
F8 |
2.8875 |
1.6312 |
2.6930 |
3.8442 |
3.8442 |
2.6930 |
4.3135 |
| 2.3069 |
3.2624 |
2.3069 |
2.2898 |
F9 |
2.8875 |
1.6312 |
3.8442 |
3.8442 |
2.6930 |
2.6930 |
4.3135 |
2.3069 |
| 2.3069 |
3.2624 |
2.2898 |
F10 |
2.8875 |
1.6312 |
3.8442 |
2.6930 |
2.6930 |
3.8442 |
4.3135 |
3.2624 |
2.3069 |
| 2.3069 |
2.2898 |
F11 |
2.8875 |
1.6312 |
2.6930 |
2.6930 |
3.8442 |
3.8442 |
4.3135 |
2.3069 |
3.2624 |
2.3069 |
| 2.2898 |
F12 |
3.9897 |
1.6106 |
4.3135 |
4.3135 |
4.3135 |
4.3135 |
5.6002 |
2.2898 |
2.2898 |
2.2898 |
2.2898 |
|
Maximum atom distance is 5.6002Å
between atoms F7 and F12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
F8 |
90.124 |
|
S1 |
S2 |
F9 |
90.124 |
S1 |
S2 |
F10 |
90.124 |
|
S1 |
S2 |
F11 |
90.124 |
S1 |
S2 |
F12 |
180.000 |
|
S2 |
S1 |
F3 |
90.124 |
S2 |
S1 |
F4 |
90.124 |
|
S2 |
S1 |
F5 |
90.124 |
S2 |
S1 |
F6 |
90.124 |
|
S2 |
S1 |
F7 |
180.000 |
F3 |
S1 |
F4 |
90.000 |
|
F3 |
S1 |
F5 |
179.753 |
F3 |
S1 |
F6 |
90.000 |
|
F3 |
S1 |
F7 |
89.876 |
F4 |
S1 |
F5 |
90.000 |
|
F4 |
S1 |
F6 |
179.753 |
F4 |
S1 |
F7 |
89.876 |
|
F5 |
S1 |
F6 |
90.000 |
F5 |
S1 |
F7 |
89.876 |
|
F6 |
S1 |
F7 |
89.876 |
F8 |
S2 |
F9 |
90.000 |
|
F8 |
S2 |
F10 |
179.753 |
F8 |
S2 |
F11 |
90.000 |
|
F8 |
S2 |
F12 |
89.876 |
F9 |
S2 |
F10 |
90.000 |
|
F9 |
S2 |
F11 |
179.753 |
F9 |
S2 |
F12 |
89.876 |
|
F10 |
S2 |
F11 |
90.000 |
F10 |
S2 |
F12 |
89.876 |
|
F11 |
S2 |
F12 |
89.876 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.