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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
MP2/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.1602 |
-0.6214 |
0.0000 |
|
-0.5592 |
0.3147 |
0.0000 |
C2 |
-0.3463 |
1.2401 |
0.0000 |
|
1.1093 |
-0.6538 |
0.0000 |
F3 |
-1.6594 |
1.3572 |
0.0000 |
|
0.8845 |
-1.9527 |
0.0000 |
F4 |
0.1549 |
1.8148 |
1.0765 |
|
1.7936 |
-0.3173 |
1.0765 |
F5 |
0.1549 |
1.8148 |
-1.0765 |
|
1.7936 |
-0.3173 |
-1.0765 |
F6 |
-1.3678 |
-1.1250 |
0.0000 |
|
-1.4390 |
-1.0322 |
0.0000 |
F7 |
0.1549 |
-0.6461 |
-1.6114 |
|
-0.5845 |
0.3160 |
-1.6114 |
F8 |
1.7048 |
-0.1486 |
0.0000 |
|
0.2951 |
1.6856 |
0.0000 |
F9 |
0.1549 |
-0.6461 |
1.6114 |
|
-0.5845 |
0.3160 |
1.6114 |
F10 |
0.6487 |
-2.1432 |
0.0000 |
|
-1.9041 |
1.1783 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
S1 |
| 1.9292 |
2.6880 |
2.6634 |
2.6634 |
1.6088 |
1.6116 |
1.6154 |
1.6116 |
1.5983 |
C2 |
1.9292 |
|
1.3183 |
1.3192 |
1.3192 |
2.5762 |
2.5310 |
2.4770 |
2.5310 |
3.5266 |
F3 |
2.6880 |
1.3183 |
| 2.1587 |
2.1587 |
2.4992 |
3.1467 |
3.6858 |
3.1467 |
4.1928 |
F4 |
2.6634 |
1.3192 |
2.1587 |
| 2.1530 |
3.4813 |
3.6443 |
2.7232 |
2.5184 |
4.1314 |
F5 |
2.6634 |
1.3192 |
2.1587 |
2.1530 |
| 3.4813 |
2.5184 |
2.7232 |
3.6443 |
4.1314 |
F6 |
1.6088 |
2.5762 |
2.4992 |
3.4813 |
3.4813 |
| 2.2682 |
3.2240 |
2.2682 |
2.2590 |
F7 |
1.6116 |
2.5310 |
3.1467 |
3.6443 |
2.5184 |
2.2682 |
| 2.2905 |
3.2229 |
2.2543 |
F8 |
1.6154 |
2.4770 |
3.6858 |
2.7232 |
2.7232 |
3.2240 |
2.2905 |
| 2.2905 |
2.2570 |
F9 |
1.6116 |
2.5310 |
3.1467 |
2.5184 |
3.6443 |
2.2682 |
3.2229 |
2.2905 |
| 2.2543 |
F10 |
1.5983 |
3.5266 |
4.1928 |
4.1314 |
4.1314 |
2.2590 |
2.2543 |
2.2570 |
2.2543 |
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Maximum atom distance is 4.1928Å
between atoms F3 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
F3 |
110.313 |
|
S1 |
C2 |
F4 |
108.699 |
S1 |
C2 |
F5 |
108.699 |
|
C2 |
S1 |
D6 |
93.021 |
C2 |
S1 |
D7 |
90.799 |
|
C2 |
S1 |
F8 |
88.202 |
C2 |
S1 |
F9 |
90.799 |
|
C2 |
S1 |
F10 |
177.424 |
F3 |
C2 |
F4 |
109.864 |
|
F3 |
C2 |
F5 |
109.864 |
F4 |
C2 |
F5 |
109.373 |
|
D6 |
S1 |
D7 |
89.549 |
D6 |
S1 |
F8 |
178.777 |
|
D6 |
S1 |
F9 |
89.549 |
D6 |
S1 |
F10 |
89.554 |
|
D7 |
S1 |
F8 |
90.435 |
D7 |
S1 |
F9 |
178.204 |
|
D7 |
S1 |
F10 |
89.220 |
F8 |
S1 |
F9 |
90.435 |
|
F8 |
S1 |
F10 |
89.223 |
F9 |
S1 |
F10 |
89.220 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.