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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
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0285 |
1.4265 |
0.0000 |
|
1.4114 |
-0.2091 |
0.0000 |
| C2 |
-0.4937 |
0.1903 |
0.0000 |
|
0.1262 |
-0.5139 |
0.0000 |
| C3 |
0.2790 |
-1.1022 |
0.0000 |
|
-1.0579 |
0.4165 |
0.0000 |
| F4 |
-0.8220 |
2.5014 |
0.0000 |
|
2.3770 |
-1.1325 |
0.0000 |
| F5 |
1.2608 |
1.7732 |
0.0000 |
|
1.9187 |
1.0258 |
0.0000 |
| F6 |
-1.8455 |
-0.0117 |
0.0000 |
|
-0.2456 |
-1.8291 |
0.0000 |
| F7 |
1.6259 |
-0.8963 |
0.0000 |
|
-0.6829 |
1.7264 |
0.0000 |
| F8 |
-0.0285 |
-1.8548 |
1.0993 |
|
-1.8435 |
0.2069 |
1.0993 |
| F9 |
-0.0285 |
-1.8548 |
-1.0993 |
|
-1.8435 |
0.2069 |
-1.0993 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3209 |
2.5474 |
1.3361 |
1.3351 |
2.3173 |
2.8518 |
3.4606 |
3.4606 |
| C2 |
1.3209 |
|
1.5059 |
2.3343 |
2.3630 |
1.3668 |
2.3819 |
2.3680 |
2.3680 |
| C3 |
2.5474 |
1.5059 |
| 3.7681 |
3.0384 |
2.3881 |
1.3625 |
1.3673 |
1.3673 |
| F4 |
1.3361 |
2.3343 |
3.7681 |
| 2.2065 |
2.7136 |
4.1877 |
4.5624 |
4.5624 |
| F5 |
1.3351 |
2.3630 |
3.0384 |
2.2065 |
| 3.5826 |
2.6943 |
4.0042 |
4.0042 |
| F6 |
2.3173 |
1.3668 |
2.3881 |
2.7136 |
3.5826 |
| 3.5823 |
2.8119 |
2.8119 |
| F7 |
2.8518 |
2.3819 |
1.3625 |
4.1877 |
2.6943 |
3.5823 |
| 2.2056 |
2.2056 |
| F8 |
3.4606 |
2.3680 |
1.3673 |
4.5624 |
4.0042 |
2.8119 |
2.2056 |
| 2.1986 |
| F9 |
3.4606 |
2.3680 |
1.3673 |
4.5624 |
4.0042 |
2.8119 |
2.2056 |
2.1986 |
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Maximum atom distance is 4.5624Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.504 |
|
C1 |
C2 |
F6 |
119.121 |
|
C2 |
C1 |
F4 |
122.942 |
|
C2 |
C1 |
F5 |
125.671 |
|
C2 |
C3 |
F7 |
112.180 |
|
C2 |
C3 |
F8 |
110.917 |
|
C2 |
C3 |
F9 |
110.917 |
|
C3 |
C2 |
F6 |
112.374 |
|
F4 |
C1 |
F5 |
111.388 |
|
F7 |
C3 |
F8 |
107.792 |
|
F7 |
C3 |
F9 |
107.792 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.