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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
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0216 |
1.4154 |
0.0000 |
|
1.4007 |
-0.2044 |
0.0000 |
| C2 |
-0.5103 |
0.1767 |
0.0000 |
|
0.1092 |
-0.5288 |
0.0000 |
| C3 |
0.2753 |
-1.0935 |
0.0000 |
|
-1.0488 |
0.4144 |
0.0000 |
| F4 |
-0.7885 |
2.4761 |
0.0000 |
|
2.3534 |
-1.1021 |
0.0000 |
| F5 |
1.2477 |
1.7274 |
0.0000 |
|
1.8743 |
1.0138 |
0.0000 |
| F6 |
-1.8347 |
-0.0071 |
0.0000 |
|
-0.2443 |
-1.8183 |
0.0000 |
| F7 |
1.5896 |
-0.8621 |
0.0000 |
|
-0.6493 |
1.6877 |
0.0000 |
| F8 |
-0.0216 |
-1.8333 |
1.0770 |
|
-1.8207 |
0.2157 |
1.0770 |
| F9 |
-0.0216 |
-1.8333 |
-1.0770 |
|
-1.8207 |
0.2157 |
-1.0770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3317 |
2.5264 |
1.3089 |
1.3071 |
2.3045 |
2.7898 |
3.4226 |
3.4226 |
| C2 |
1.3317 |
|
1.4935 |
2.3162 |
2.3442 |
1.3371 |
2.3428 |
2.3321 |
2.3321 |
| C3 |
2.5264 |
1.4935 |
| 3.7248 |
2.9839 |
2.3733 |
1.3345 |
1.3399 |
1.3399 |
| F4 |
1.3089 |
2.3162 |
3.7248 |
| 2.1695 |
2.6946 |
4.0987 |
4.5077 |
4.5077 |
| F5 |
1.3071 |
2.3442 |
2.9839 |
2.1695 |
| 3.5369 |
2.6120 |
3.9307 |
3.9307 |
| F6 |
2.3045 |
1.3371 |
2.3733 |
2.6946 |
3.5369 |
| 3.5294 |
2.7897 |
2.7897 |
| F7 |
2.7898 |
2.3428 |
1.3345 |
4.0987 |
2.6120 |
3.5294 |
| 2.1678 |
2.1678 |
| F8 |
3.4226 |
2.3321 |
1.3399 |
4.5077 |
3.9307 |
2.7897 |
2.1678 |
| 2.1540 |
| F9 |
3.4226 |
2.3321 |
1.3399 |
4.5077 |
3.9307 |
2.7897 |
2.1678 |
2.1540 |
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Maximum atom distance is 4.5077Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
126.733 |
|
C1 |
C2 |
F6 |
119.430 |
|
C2 |
C1 |
F4 |
122.602 |
|
C2 |
C1 |
F5 |
125.342 |
|
C2 |
C3 |
F7 |
111.750 |
|
C2 |
C3 |
F8 |
110.672 |
|
C2 |
C3 |
F9 |
110.672 |
|
C3 |
C2 |
F6 |
113.837 |
|
F4 |
C1 |
F5 |
112.056 |
|
F7 |
C3 |
F8 |
108.298 |
|
F7 |
C3 |
F9 |
108.298 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.