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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 SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)
1A' CS
1910171554
InChI=1S/CF8S/c2-1(3,4)10(5,6,7,8)9 INChIKey=QIYZKVMAFMDRTP-UHFFFAOYSA-N
QCISD/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.1596 |
-0.6100 |
0.0000 |
|
-0.5491 |
0.3100 |
0.0000 |
C2 |
-0.3416 |
1.1954 |
0.0000 |
|
1.0686 |
-0.6354 |
0.0000 |
F3 |
-1.6497 |
1.3188 |
0.0000 |
|
0.8540 |
-1.9317 |
0.0000 |
F4 |
0.1529 |
1.7795 |
1.0696 |
|
1.7596 |
-0.3063 |
1.0696 |
F5 |
0.1529 |
1.7795 |
-1.0696 |
|
1.7596 |
-0.3063 |
-1.0696 |
F6 |
-1.3310 |
-1.1089 |
0.0000 |
|
-1.4119 |
-1.0039 |
0.0000 |
F7 |
0.1529 |
-0.6300 |
-1.5746 |
|
-0.5701 |
0.3086 |
-1.5746 |
F8 |
1.6625 |
-0.1280 |
0.0000 |
|
0.3006 |
1.6401 |
0.0000 |
F9 |
0.1529 |
-0.6300 |
1.5746 |
|
-0.5701 |
0.3086 |
1.5746 |
F10 |
0.6506 |
-2.0934 |
0.0000 |
|
-1.8580 |
1.1634 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
S1 |
| 1.8737 |
2.6447 |
2.6180 |
2.6180 |
1.5719 |
1.5748 |
1.5783 |
1.5748 |
1.5625 |
C2 |
1.8737 |
|
1.3139 |
1.3152 |
1.3152 |
2.5077 |
2.4609 |
2.4016 |
2.4609 |
3.4352 |
F3 |
2.6447 |
1.3139 |
| 2.1461 |
2.1461 |
2.4485 |
3.0865 |
3.6144 |
3.0865 |
4.1151 |
F4 |
2.6180 |
1.3152 |
2.1461 |
| 2.1392 |
3.4189 |
3.5774 |
2.6573 |
2.4618 |
4.0485 |
F5 |
2.6180 |
1.3152 |
2.1461 |
2.1392 |
| 3.4189 |
2.4618 |
2.6573 |
3.5774 |
4.0485 |
F6 |
1.5719 |
2.5077 |
2.4485 |
3.4189 |
3.4189 |
| 2.2160 |
3.1501 |
2.2160 |
2.2127 |
F7 |
1.5748 |
2.4609 |
3.0865 |
3.5774 |
2.4618 |
2.2160 |
| 2.2384 |
3.1493 |
2.2065 |
F8 |
1.5783 |
2.4016 |
3.6144 |
2.6573 |
2.6573 |
3.1501 |
2.2384 |
| 2.2384 |
2.2106 |
F9 |
1.5748 |
2.4609 |
3.0865 |
2.4618 |
3.5774 |
2.2160 |
3.1493 |
2.2384 |
| 2.2065 |
F10 |
1.5625 |
3.4352 |
4.1151 |
4.0485 |
4.0485 |
2.2127 |
2.2065 |
2.2106 |
2.2065 |
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Maximum atom distance is 4.1151Å
between atoms F3 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
F3 |
110.904 |
|
S1 |
C2 |
F4 |
109.107 |
S1 |
C2 |
F5 |
109.107 |
|
C2 |
S1 |
D6 |
92.987 |
C2 |
S1 |
D7 |
90.634 |
|
C2 |
S1 |
F8 |
87.731 |
C2 |
S1 |
F9 |
90.634 |
|
C2 |
S1 |
F10 |
177.201 |
F3 |
C2 |
F4 |
109.429 |
|
F3 |
C2 |
F5 |
109.429 |
F4 |
C2 |
F5 |
108.833 |
|
D6 |
S1 |
D7 |
89.539 |
D6 |
S1 |
F8 |
179.282 |
|
D6 |
S1 |
F9 |
89.539 |
D6 |
S1 |
F10 |
89.812 |
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D7 |
S1 |
F8 |
90.454 |
D7 |
S1 |
F9 |
178.470 |
|
D7 |
S1 |
F10 |
89.388 |
F8 |
S1 |
F9 |
90.454 |
|
F8 |
S1 |
F10 |
89.470 |
F9 |
S1 |
F10 |
89.388 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.