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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)
1A' CS
1910171554
InChI=1S/CF8S/c2-1(3,4)10(5,6,7,8)9 INChIKey=QIYZKVMAFMDRTP-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.1603 |
-0.6267 |
0.0000 |
|
-0.5658 |
0.3135 |
0.0000 |
| C2 |
-0.3528 |
1.2730 |
0.0000 |
|
1.1425 |
-0.6631 |
0.0000 |
| F3 |
-1.6755 |
1.3748 |
0.0000 |
|
0.9066 |
-1.9686 |
0.0000 |
| F4 |
0.1574 |
1.8350 |
1.0882 |
|
1.8152 |
-0.3116 |
1.0882 |
| F5 |
0.1574 |
1.8350 |
-1.0882 |
|
1.8152 |
-0.3116 |
-1.0882 |
| F6 |
-1.4052 |
-1.1434 |
0.0000 |
|
-1.4614 |
-1.0705 |
0.0000 |
| F7 |
0.1574 |
-0.6552 |
-1.6512 |
|
-0.5941 |
0.3179 |
-1.6512 |
| F8 |
1.7456 |
-0.1477 |
0.0000 |
|
0.2983 |
1.7262 |
0.0000 |
| F9 |
0.1574 |
-0.6552 |
1.6512 |
|
-0.5941 |
0.3179 |
1.6512 |
| F10 |
0.6557 |
-2.1779 |
0.0000 |
|
-1.9414 |
1.1850 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
| S1 |
| 1.9678 |
2.7159 |
2.6915 |
2.6915 |
1.6485 |
1.6514 |
1.6560 |
1.6514 |
1.6284 |
| C2 |
1.9678 |
|
1.3266 |
1.3268 |
1.3268 |
2.6356 |
2.5893 |
2.5341 |
2.5893 |
3.5953 |
| F3 |
2.7159 |
1.3266 |
| 2.1807 |
2.1807 |
2.5326 |
3.1948 |
3.7445 |
3.1948 |
4.2493 |
| F4 |
2.6915 |
1.3268 |
2.1807 |
| 2.1765 |
3.5350 |
3.7021 |
2.7636 |
2.5530 |
4.1875 |
| F5 |
2.6915 |
1.3268 |
2.1807 |
2.1765 |
| 3.5350 |
2.5530 |
2.7636 |
3.7021 |
4.1875 |
| F6 |
1.6485 |
2.6356 |
2.5326 |
3.5350 |
3.5350 |
| 2.3252 |
3.3043 |
2.3252 |
2.3060 |
| F7 |
1.6514 |
2.5893 |
3.1948 |
3.7021 |
2.5530 |
2.3252 |
| 2.3465 |
3.3024 |
2.3008 |
| F8 |
1.6560 |
2.5341 |
3.7445 |
2.7636 |
2.7636 |
3.3043 |
2.3465 |
| 2.3465 |
2.3042 |
| F9 |
1.6514 |
2.5893 |
3.1948 |
2.5530 |
3.7021 |
2.3252 |
3.3024 |
2.3465 |
| 2.3008 |
| F10 |
1.6284 |
3.5953 |
4.2493 |
4.1875 |
4.1875 |
2.3060 |
2.3008 |
2.3042 |
2.3008 |
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Maximum atom distance is 4.2493Å
between atoms F3 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
F3 |
109.516 |
|
S1 |
C2 |
F4 |
107.976 |
|
S1 |
C2 |
F5 |
107.976 |
|
C2 |
S1 |
D6 |
93.149 |
|
C2 |
S1 |
D7 |
90.927 |
|
C2 |
S1 |
F8 |
88.303 |
|
C2 |
S1 |
F9 |
90.927 |
|
C2 |
S1 |
F10 |
177.404 |
|
F3 |
C2 |
F4 |
110.543 |
|
F3 |
C2 |
F5 |
110.543 |
|
F4 |
C2 |
F5 |
110.211 |
|
D6 |
S1 |
D7 |
89.593 |
|
D6 |
S1 |
F8 |
178.548 |
|
D6 |
S1 |
F9 |
89.593 |
|
D6 |
S1 |
F10 |
89.448 |
|
D7 |
S1 |
F8 |
90.384 |
|
D7 |
S1 |
F9 |
178.014 |
|
D7 |
S1 |
F10 |
89.090 |
|
F8 |
S1 |
F9 |
90.384 |
|
F8 |
S1 |
F10 |
89.101 |
|
F9 |
S1 |
F10 |
89.090 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.