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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 C3F6 (hexafluoropropene)
1A' CS
1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N
TPSSh/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0280 |
1.4239 |
0.0000 |
|
1.1315 |
0.8649 |
0.0000 |
| C2 |
-0.4948 |
0.1732 |
0.0000 |
|
0.4437 |
-0.2792 |
0.0000 |
| C3 |
0.2777 |
-1.0941 |
0.0000 |
|
-1.0290 |
-0.4642 |
0.0000 |
| F4 |
-0.8437 |
2.5094 |
0.0000 |
|
2.4887 |
0.9028 |
0.0000 |
| F5 |
1.2827 |
1.7739 |
0.0000 |
|
0.5890 |
2.1084 |
0.0000 |
| F6 |
-1.8647 |
-0.0232 |
0.0000 |
|
1.1432 |
-1.4734 |
0.0000 |
| F7 |
1.6452 |
-0.8616 |
0.0000 |
|
-1.6988 |
0.7505 |
0.0000 |
| F8 |
-0.0280 |
-1.8669 |
1.1169 |
|
-1.4431 |
-1.1846 |
1.1169 |
| F9 |
-0.0280 |
-1.8669 |
-1.1169 |
|
-1.4431 |
-1.1846 |
-1.1169 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3349 |
2.5365 |
1.3578 |
1.3567 |
2.3382 |
2.8326 |
3.4751 |
3.4751 |
| C2 |
1.3349 |
|
1.4842 |
2.3621 |
2.3920 |
1.3839 |
2.3771 |
2.3722 |
2.3722 |
| C3 |
2.5365 |
1.4842 |
| 3.7740 |
3.0391 |
2.3951 |
1.3872 |
1.3922 |
1.3922 |
| F4 |
1.3578 |
2.3621 |
3.7740 |
| 2.2500 |
2.7306 |
4.1903 |
4.5896 |
4.5896 |
| F5 |
1.3567 |
2.3920 |
3.0391 |
2.2500 |
| 3.6243 |
2.6604 |
4.0275 |
4.0275 |
| F6 |
2.3382 |
1.3839 |
2.3951 |
2.7306 |
3.6243 |
| 3.6087 |
2.8320 |
2.8320 |
| F7 |
2.8326 |
2.3771 |
1.3872 |
4.1903 |
2.6604 |
3.6087 |
| 2.2490 |
2.2490 |
| F8 |
3.4751 |
2.3722 |
1.3922 |
4.5896 |
4.0275 |
2.8320 |
2.2490 |
| 2.2339 |
| F9 |
3.4751 |
2.3722 |
1.3922 |
4.5896 |
4.0275 |
2.8320 |
2.2490 |
2.2339 |
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Maximum atom distance is 4.5896Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.172 |
|
C1 |
C2 |
F6 |
118.625 |
|
C2 |
C1 |
F4 |
122.613 |
|
C2 |
C1 |
F5 |
125.418 |
|
C2 |
C3 |
F7 |
111.714 |
|
C2 |
C3 |
F8 |
111.080 |
|
C2 |
C3 |
F9 |
111.080 |
|
C3 |
C2 |
F6 |
113.203 |
|
F4 |
C1 |
F5 |
111.969 |
|
F7 |
C3 |
F8 |
108.030 |
|
F7 |
C3 |
F9 |
108.030 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.