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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
MP3=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0234 |
1.4279 |
0.0000 |
|
1.4130 |
-0.2068 |
0.0000 |
| C2 |
-0.5027 |
0.1786 |
0.0000 |
|
0.1124 |
-0.5215 |
0.0000 |
| C3 |
0.2818 |
-1.1036 |
0.0000 |
|
-1.0581 |
0.4214 |
0.0000 |
| F4 |
-0.8088 |
2.4867 |
0.0000 |
|
2.3620 |
-1.1220 |
0.0000 |
| F5 |
1.2509 |
1.7584 |
0.0000 |
|
1.9047 |
1.0143 |
0.0000 |
| F6 |
-1.8349 |
-0.0149 |
0.0000 |
|
-0.2508 |
-1.8177 |
0.0000 |
| F7 |
1.6024 |
-0.8822 |
0.0000 |
|
-0.6687 |
1.7026 |
0.0000 |
| F8 |
-0.0234 |
-1.8416 |
1.0827 |
|
-1.8293 |
0.2137 |
1.0827 |
| F9 |
-0.0234 |
-1.8416 |
-1.0827 |
|
-1.8293 |
0.2137 |
-1.0827 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3381 |
2.5498 |
1.3183 |
1.3164 |
2.3159 |
2.8248 |
3.4441 |
3.4441 |
| C2 |
1.3381 |
|
1.5031 |
2.3283 |
2.3603 |
1.3462 |
2.3573 |
2.3416 |
2.3416 |
| C3 |
2.5498 |
1.5031 |
| 3.7523 |
3.0216 |
2.3802 |
1.3390 |
1.3454 |
1.3454 |
| F4 |
1.3183 |
2.3283 |
3.7523 |
| 2.1847 |
2.7039 |
4.1428 |
4.5303 |
4.5303 |
| F5 |
1.3164 |
2.3603 |
3.0216 |
2.1847 |
| 3.5590 |
2.6639 |
3.9694 |
3.9694 |
| F6 |
2.3159 |
1.3462 |
2.3802 |
2.7039 |
3.5590 |
| 3.5450 |
2.7912 |
2.7912 |
| F7 |
2.8248 |
2.3573 |
1.3390 |
4.1428 |
2.6639 |
3.5450 |
| 2.1762 |
2.1762 |
| F8 |
3.4441 |
2.3416 |
1.3454 |
4.5303 |
3.9694 |
2.7912 |
2.1762 |
| 2.1653 |
| F9 |
3.4441 |
2.3416 |
1.3454 |
4.5303 |
3.9694 |
2.7912 |
2.1762 |
2.1653 |
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Maximum atom distance is 4.5303Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.548 |
|
C1 |
C2 |
F6 |
119.254 |
|
C2 |
C1 |
F4 |
122.440 |
|
C2 |
C1 |
F5 |
125.530 |
|
C2 |
C3 |
F7 |
111.945 |
|
C2 |
C3 |
F8 |
110.460 |
|
C2 |
C3 |
F9 |
110.460 |
|
C3 |
C2 |
F6 |
113.198 |
|
F4 |
C1 |
F5 |
112.029 |
|
F7 |
C3 |
F8 |
108.326 |
|
F7 |
C3 |
F9 |
108.326 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.