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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0229 |
1.4157 |
0.0000 |
|
1.4008 |
-0.2061 |
0.0000 |
| C2 |
-0.5050 |
0.1768 |
0.0000 |
|
0.1099 |
-0.5236 |
0.0000 |
| C3 |
0.2777 |
-1.0947 |
0.0000 |
|
-1.0495 |
0.4172 |
0.0000 |
| F4 |
-0.7982 |
2.4717 |
0.0000 |
|
2.3475 |
-1.1116 |
0.0000 |
| F5 |
1.2476 |
1.7288 |
0.0000 |
|
1.8758 |
1.0132 |
0.0000 |
| F6 |
-1.8291 |
-0.0094 |
0.0000 |
|
-0.2462 |
-1.8125 |
0.0000 |
| F7 |
1.5923 |
-0.8618 |
0.0000 |
|
-0.6483 |
1.6905 |
0.0000 |
| F8 |
-0.0229 |
-1.8306 |
1.0782 |
|
-1.8182 |
0.2144 |
1.0782 |
| F9 |
-0.0229 |
-1.8306 |
-1.0782 |
|
-1.8182 |
0.2144 |
-1.0782 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3294 |
2.5284 |
1.3100 |
1.3086 |
2.3007 |
2.7922 |
3.4207 |
3.4207 |
| C2 |
1.3294 |
|
1.4931 |
2.3136 |
2.3410 |
1.3371 |
2.3404 |
2.3291 |
2.3291 |
| C3 |
2.5284 |
1.4931 |
| 3.7252 |
2.9855 |
2.3700 |
1.3350 |
1.3396 |
1.3396 |
| F4 |
1.3100 |
2.3136 |
3.7252 |
| 2.1765 |
2.6868 |
4.1021 |
4.5027 |
4.5027 |
| F5 |
1.3086 |
2.3410 |
2.9855 |
2.1765 |
| 3.5338 |
2.6135 |
3.9302 |
3.9302 |
| F6 |
2.3007 |
1.3371 |
2.3700 |
2.6868 |
3.5338 |
| 3.5260 |
2.7824 |
2.7824 |
| F7 |
2.7922 |
2.3404 |
1.3350 |
4.1021 |
2.6135 |
3.5260 |
| 2.1703 |
2.1703 |
| F8 |
3.4207 |
2.3291 |
1.3396 |
4.5027 |
3.9302 |
2.7824 |
2.1703 |
| 2.1565 |
| F9 |
3.4207 |
2.3291 |
1.3396 |
4.5027 |
3.9302 |
2.7824 |
2.1703 |
2.1565 |
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Maximum atom distance is 4.5027Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.122 |
|
C1 |
C2 |
F6 |
119.266 |
|
C2 |
C1 |
F4 |
122.454 |
|
C2 |
C1 |
F5 |
125.105 |
|
C2 |
C3 |
F7 |
111.571 |
|
C2 |
C3 |
F8 |
110.499 |
|
C2 |
C3 |
F9 |
110.499 |
|
C3 |
C2 |
F6 |
113.612 |
|
F4 |
C1 |
F5 |
112.441 |
|
F7 |
C3 |
F8 |
108.470 |
|
F7 |
C3 |
F9 |
108.470 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.