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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
MP2/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0230 |
1.4216 |
0.0000 |
|
1.4068 |
-0.2062 |
0.0000 |
C2 |
-0.5006 |
0.1787 |
0.0000 |
|
0.1126 |
-0.5195 |
0.0000 |
C3 |
0.2801 |
-1.0995 |
0.0000 |
|
-1.0542 |
0.4196 |
0.0000 |
F4 |
-0.8045 |
2.4741 |
0.0000 |
|
2.3496 |
-1.1170 |
0.0000 |
F5 |
1.2454 |
1.7460 |
0.0000 |
|
1.8920 |
1.0097 |
0.0000 |
F6 |
-1.8287 |
-0.0077 |
0.0000 |
|
-0.2435 |
-1.8124 |
0.0000 |
F7 |
1.5961 |
-0.8780 |
0.0000 |
|
-0.6647 |
1.6960 |
0.0000 |
F8 |
-0.0230 |
-1.8342 |
1.0799 |
|
-1.8218 |
0.2139 |
1.0799 |
F9 |
-0.0230 |
-1.8342 |
-1.0799 |
|
-1.8218 |
0.2139 |
-1.0799 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3316 |
2.5393 |
1.3109 |
1.3091 |
2.3030 |
2.8124 |
3.4302 |
3.4302 |
C2 |
1.3316 |
|
1.4977 |
2.3155 |
2.3463 |
1.3411 |
2.3479 |
2.3336 |
2.3336 |
C3 |
2.5393 |
1.4977 |
| 3.7346 |
3.0047 |
2.3747 |
1.3345 |
1.3408 |
1.3408 |
F4 |
1.3109 |
2.3155 |
3.7346 |
| 2.1754 |
2.6848 |
4.1230 |
4.5098 |
4.5098 |
F5 |
1.3091 |
2.3463 |
3.0047 |
2.1754 |
| 3.5391 |
2.6473 |
3.9487 |
3.9487 |
F6 |
2.3030 |
1.3411 |
2.3747 |
2.6848 |
3.5391 |
| 3.5337 |
2.7862 |
2.7862 |
F7 |
2.8124 |
2.3479 |
1.3345 |
4.1230 |
2.6473 |
3.5337 |
| 2.1684 |
2.1684 |
F8 |
3.4302 |
2.3336 |
1.3408 |
4.5098 |
3.9487 |
2.7862 |
2.1684 |
| 2.1598 |
F9 |
3.4302 |
2.3336 |
1.3408 |
4.5098 |
3.9487 |
2.7862 |
2.1684 |
2.1598 |
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Maximum atom distance is 4.5098Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.561 |
|
C1 |
C2 |
F6 |
119.009 |
C2 |
C1 |
F4 |
122.381 |
|
C2 |
C1 |
F5 |
125.366 |
C2 |
C3 |
F7 |
111.862 |
|
C2 |
C3 |
F8 |
110.475 |
C2 |
C3 |
F9 |
110.475 |
|
C3 |
C2 |
F6 |
113.430 |
F4 |
C1 |
F5 |
112.254 |
|
F7 |
C3 |
F8 |
108.290 |
F7 |
C3 |
F9 |
108.290 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.