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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0278 |
1.4212 |
0.0000 |
|
1.1287 |
0.8641 |
0.0000 |
| C2 |
-0.4958 |
0.1743 |
0.0000 |
|
0.4453 |
-0.2791 |
0.0000 |
| C3 |
0.2777 |
-1.0937 |
0.0000 |
|
-1.0283 |
-0.4645 |
0.0000 |
| F4 |
-0.8398 |
2.5056 |
0.0000 |
|
2.4828 |
0.9051 |
0.0000 |
| F5 |
1.2809 |
1.7677 |
0.0000 |
|
0.5839 |
2.1034 |
0.0000 |
| F6 |
-1.8628 |
-0.0219 |
0.0000 |
|
1.1439 |
-1.4703 |
0.0000 |
| F7 |
1.6413 |
-0.8616 |
0.0000 |
|
-1.6967 |
0.7464 |
0.0000 |
| F8 |
-0.0278 |
-1.8621 |
1.1146 |
|
-1.4388 |
-1.1824 |
1.1146 |
| F9 |
-0.0278 |
-1.8621 |
-1.1146 |
|
-1.4388 |
-1.1824 |
-1.1146 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3319 |
2.5334 |
1.3547 |
1.3538 |
2.3344 |
2.8279 |
3.4673 |
3.4673 |
| C2 |
1.3319 |
|
1.4853 |
2.3566 |
2.3866 |
1.3809 |
2.3749 |
2.3682 |
2.3682 |
| C3 |
2.5334 |
1.4853 |
| 3.7688 |
3.0321 |
2.3938 |
1.3832 |
1.3878 |
1.3878 |
| F4 |
1.3547 |
2.3566 |
3.7688 |
| 2.2454 |
2.7267 |
4.1825 |
4.5802 |
4.5802 |
| F5 |
1.3538 |
2.3866 |
3.0321 |
2.2454 |
| 3.6173 |
2.6539 |
4.0163 |
4.0163 |
| F6 |
2.3344 |
1.3809 |
2.3938 |
2.7267 |
3.6173 |
| 3.6032 |
2.8277 |
2.8277 |
| F7 |
2.8279 |
2.3749 |
1.3832 |
4.1825 |
2.6539 |
3.6032 |
| 2.2426 |
2.2426 |
| F8 |
3.4673 |
2.3682 |
1.3878 |
4.5802 |
4.0163 |
2.8277 |
2.2426 |
| 2.2291 |
| F9 |
3.4673 |
2.3682 |
1.3878 |
4.5802 |
4.0163 |
2.8277 |
2.2426 |
2.2291 |
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Maximum atom distance is 4.5802Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.040 |
|
C1 |
C2 |
F6 |
118.742 |
|
C2 |
C1 |
F4 |
122.601 |
|
C2 |
C1 |
F5 |
125.405 |
|
C2 |
C3 |
F7 |
111.726 |
|
C2 |
C3 |
F8 |
110.979 |
|
C2 |
C3 |
F9 |
110.979 |
|
C3 |
C2 |
F6 |
113.218 |
|
F4 |
C1 |
F5 |
111.994 |
|
F7 |
C3 |
F8 |
108.055 |
|
F7 |
C3 |
F9 |
108.055 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.